2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide

C23H29N5O3 — CID 167207475

IUPAC2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCN)C(=O)C1=Cc2ccc(C(O)Nc3ccccc3)cc2N=C(N)C1
InChIInChI=1S/C23H29N5O3/c1-2-11-28(31-12-10-24)23(30)18-13-16-8-9-17(14-20(16)27-21(25)15-18)22(29)26-19-6-4-3-5-7-19/h3-9,13-14,22,26,29H,2,10-12,15,24H2,1H3,(H2,25,27)
InChIKeyPWPKHYSMXYMVSW-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.69
Rot. Bonds9

About 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 167207475) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID167207475
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCN)C(=O)C1=Cc2ccc(C(O)Nc3ccccc3)cc2N=C(N)C1
InChIInChI=1S/C23H29N5O3/c1-2-11-28(31-12-10-24)23(30)18-13-16-8-9-17(14-20(16)27-21(25)15-18)22(29)26-19-6-4-3-5-7-19/h3-9,13-14,22,26,29H,2,10-12,15,24H2,1H3,(H2,25,27)
InChIKeyPWPKHYSMXYMVSW-UHFFFAOYSA-N
XLogP2.69
TPSA126.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
CID 169137476
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171729731
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 174186574
2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
CID 131969032
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-[(3R)-3-anilinopiperidine-1-carbonyl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171058392
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-pyrido[3,4-b]azepine-4-carbonyl)-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 174186528
2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163403073
2-amino-4-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-N,8-N-dimethyl-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 167207302
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 167207475) is 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCCN)C(=O)C1=Cc2ccc(C(O)Nc3ccccc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is PWPKHYSMXYMVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-11-28(31-12-10-24)23(30)18-13-16-8-9-17(14-20(16)27-21(25)15-18)22(29)26-19-6-4-3-5-7-19/h3-9,13-14,22,26,29H,2,10-12,15,24H2,1H3,(H2,25,27).
What are the key properties of 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 167207475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).