2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C28H37N5O2 — CID 122523748

IUPAC2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCN)c3)cc2N=C(N)C1
InChIInChI=1S/C28H37N5O2/c1-3-14-33(15-4-2)28(35)23-17-21-11-12-22(18-25(21)32-26(30)19-23)27(34)31-24-10-7-9-20(16-24)8-5-6-13-29/h7,9-12,16-18H,3-6,8,13-15,19,29H2,1-2H3,(H2,30,32)(H,31,34)
InChIKeyLOFKWVOYEQTEKD-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.64
Rot. Bonds11

About 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122523748) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122523748
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCN)c3)cc2N=C(N)C1
InChIInChI=1S/C28H37N5O2/c1-3-14-33(15-4-2)28(35)23-17-21-11-12-22(18-25(21)32-26(30)19-23)27(34)31-24-10-7-9-20(16-24)8-5-6-13-29/h7,9-12,16-18H,3-6,8,13-15,19,29H2,1-2H3,(H2,30,32)(H,31,34)
InChIKeyLOFKWVOYEQTEKD-UHFFFAOYSA-N
XLogP4.64
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
2-amino-8-N-[5-[2-(3-methoxyphenyl)ethyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510255
(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
CID 139570148
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492310
benzyl 6-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138475760

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122523748) is 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCN)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is LOFKWVOYEQTEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-3-14-33(15-4-2)28(35)23-17-21-11-12-22(18-25(21)32-26(30)19-23)27(34)31-24-10-7-9-20(16-24)8-5-6-13-29/h7,9-12,16-18H,3-6,8,13-15,19,29H2,1-2H3,(H2,30,32)(H,31,34).
What are the key properties of 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 475.64 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122523748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).