2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

C25H30N4O3 — CID 122510334

IUPAC2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N4O3/c1-3-10-29(11-5-12-30)25(32)20-14-18-8-9-19(15-22(18)28-23(26)16-20)24(31)27-21-7-4-6-17(2)13-21/h4,6-9,13-15,30H,3,5,10-12,16H2,1-2H3,(H2,26,28)(H,27,31)
InChIKeyBZLXRCWCCLSFBK-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.64
Rot. Bonds8

About 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510334) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510334
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1
InChIInChI=1S/C25H30N4O3/c1-3-10-29(11-5-12-30)25(32)20-14-18-8-9-19(15-22(18)28-23(26)16-20)24(31)27-21-7-4-6-17(2)13-21/h4,6-9,13-15,30H,3,5,10-12,16H2,1-2H3,(H2,26,28)(H,27,31)
InChIKeyBZLXRCWCCLSFBK-UHFFFAOYSA-N
XLogP3.64
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 126704002
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
CID 139570148
2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
CID 160867583
2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510255

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510334) is 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is BZLXRCWCCLSFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-10-29(11-5-12-30)25(32)20-14-18-8-9-19(15-22(18)28-23(26)16-20)24(31)27-21-7-4-6-17(2)13-21/h4,6-9,13-15,30H,3,5,10-12,16H2,1-2H3,(H2,26,28)(H,27,31).
What are the key properties of 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).