1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine

C33H51FN6O4 — CID 145139175

IUPAC1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine
SMILESCC.CCCN.CCOC(=O)C1CCN(C(=O)CNC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Fc1ccc(C2CC2)cc1
InChIInChI=1S/C19H27N5O4.C9H9F.C3H9N.C2H6/c1-2-28-19(27)15-7-10-23(11-8-15)17(25)13-22-18(26)14-3-5-16(6-4-14)24(21)12-9-20;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3-4;1-2/h3-6,9,12,15H,2,7-8,10-11,13,20-21H2,1H3,(H,22,26);3-7H,1-2H2;2-4H2,1H3;1-2H3/b12-9-;;;
InChIKeyJTQBRDHKGAIZQD-QUYOGXBISA-N
MW614.81 g/mol
LogP4.41
Rot. Bonds9

About 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine

1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine (PubChem CID 145139175) has the molecular formula C33H51FN6O4 and a molecular weight of 614.81 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine.

Molecular Properties

Compound Name1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine
PubChem CID145139175
Molecular FormulaC33H51FN6O4
Molecular Weight614.81 g/mol
Exact Mass614.40
IUPAC Name1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine
SMILESCC.CCCN.CCOC(=O)C1CCN(C(=O)CNC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Fc1ccc(C2CC2)cc1
InChIInChI=1S/C19H27N5O4.C9H9F.C3H9N.C2H6/c1-2-28-19(27)15-7-10-23(11-8-15)17(25)13-22-18(26)14-3-5-16(6-4-14)24(21)12-9-20;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3-4;1-2/h3-6,9,12,15H,2,7-8,10-11,13,20-21H2,1H3,(H,22,26);3-7H,1-2H2;2-4H2,1H3;1-2H3/b12-9-;;;
InChIKeyJTQBRDHKGAIZQD-QUYOGXBISA-N
XLogP4.41
TPSA157.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.81
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;1-cyclopropyl-4-methylbenzene;propan-1-amine;propane
CID 145139063
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[5-amino-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide;1-cyclopropyl-4-fluorobenzene
CID 145139018
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]benzamide;ethane;propan-1-ol
CID 145139213
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987
4-[amino-[(Z)-2-aminoethenyl]amino]-N-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]benzamide
CID 145139086
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
ethyl 1-[2-(furan-3-carbonylamino)acetyl]piperidine-4-carboxylate
CID 46430018
1-cyclopropyl-4-fluorobenzene;3,4-dichloro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide;ethanamine;methanol
CID 145307869
ethyl 1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-4-carboxylate
CID 27555265
4-fluoro-N-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 55837955
ethyl 1-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47019473

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine?
The IUPAC name of 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine (CID 145139175) is 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine.
What is the SMILES notation for 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine?
The canonical SMILES for 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine is CC.CCCN.CCOC(=O)C1CCN(C(=O)CNC(=O)c2ccc(N(N)/C=C\N)cc2)CC1.Fc1ccc(C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine?
The InChIKey is JTQBRDHKGAIZQD-QUYOGXBISA-N. The full InChI is InChI=1S/C19H27N5O4.C9H9F.C3H9N.C2H6/c1-2-28-19(27)15-7-10-23(11-8-15)17(25)13-22-18(26)14-3-5-16(6-4-14)24(21)12-9-20;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3-4;1-2/h3-6,9,12,15H,2,7-8,10-11,13,20-21H2,1H3,(H,22,26);3-7H,1-2H2;2-4H2,1H3;1-2H3/b12-9-;;;.
What are the key properties of 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine?
1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine has a molecular weight of 614.81 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluorobenzene;ethane;ethyl 1-[2-[[4-[amino-[(Z)-2-aminoethenyl]amino]benzoyl]amino]acetyl]piperidine-4-carboxylate;propan-1-amine is sourced from PubChem (CID 145139175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).