N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide

C30H50N6O4 — CID 167096775

IUPACN-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide
SMILESCC1CCCN(C)C(C)C(NC=O)C(CCCCN(N)/C=C(\N)c2cccc(N)c2)COC(=O)C(C)C(=O)CC1
InChIInChI=1S/C30H50N6O4/c1-21-9-8-15-35(4)23(3)29(34-20-37)25(19-40-30(39)22(2)28(38)14-13-21)10-5-6-16-36(33)18-27(32)24-11-7-12-26(31)17-24/h7,11-12,17-18,20-23,25,29H,5-6,8-10,13-16,19,31-33H2,1-4H3,(H,34,37)/b27-18-
InChIKeyDQXNNDMSAJFDHK-IMRQLAEWSA-N
MW558.77 g/mol
LogP2.88
Rot. Bonds9

About N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide

N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide (PubChem CID 167096775) has the molecular formula C30H50N6O4 and a molecular weight of 558.77 g/mol. Its IUPAC name is N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide.

Molecular Properties

Compound NameN-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide
PubChem CID167096775
Molecular FormulaC30H50N6O4
Molecular Weight558.77 g/mol
Exact Mass558.39
IUPAC NameN-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide
SMILESCC1CCCN(C)C(C)C(NC=O)C(CCCCN(N)/C=C(\N)c2cccc(N)c2)COC(=O)C(C)C(=O)CC1
InChIInChI=1S/C30H50N6O4/c1-21-9-8-15-35(4)23(3)29(34-20-37)25(19-40-30(39)22(2)28(38)14-13-21)10-5-6-16-36(33)18-27(32)24-11-7-12-26(31)17-24/h7,11-12,17-18,20-23,25,29H,5-6,8-10,13-16,19,31-33H2,1-4H3,(H,34,37)/b27-18-
InChIKeyDQXNNDMSAJFDHK-IMRQLAEWSA-N
XLogP2.88
TPSA157.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.77
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide 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

3-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 61241803
3-amino-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]benzamide;dihydrochloride
CID 119894091
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
3-amino-N-[2-(3-methylcyclohexyl)ethyl]benzamide;hydrochloride
CID 119783133
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
3-amino-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 119850765
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
N-(3-aminophenyl)-3-(4-methylazepan-1-yl)propanamide
CID 63624788
3-amino-N-[2-methyl-4-(3-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119753451
3-amino-N-(2-cyclohexylethyl)-N-methylbenzamide
CID 115160809
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
[2-(3-aminophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411267

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?
The IUPAC name of N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide (CID 167096775) is N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide.
What is the SMILES notation for N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?
The canonical SMILES for N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide is CC1CCCN(C)C(C)C(NC=O)C(CCCCN(N)/C=C(\N)c2cccc(N)c2)COC(=O)C(C)C(=O)CC1.
What is the InChIKey of N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?
The InChIKey is DQXNNDMSAJFDHK-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H50N6O4/c1-21-9-8-15-35(4)23(3)29(34-20-37)25(19-40-30(39)22(2)28(38)14-13-21)10-5-6-16-36(33)18-27(32)24-11-7-12-26(31)17-24/h7,11-12,17-18,20-23,25,29H,5-6,8-10,13-16,19,31-33H2,1-4H3,(H,34,37)/b27-18-.
What are the key properties of N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?
N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide has a molecular weight of 558.77 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]butyl]-5,6,10,14-tetramethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide is sourced from PubChem (CID 167096775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).