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

C27H35N5O2 — CID 122510283

IUPAC2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CCCN)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H35N5O2/c1-3-14-32(15-4-2)27(34)22-16-20-9-10-21(17-24(20)31-25(29)18-22)26(33)30-23-11-7-19(8-12-23)6-5-13-28/h7-12,16-17H,3-6,13-15,18,28H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeyTXDGJJNFAWLGBS-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.25
Rot. Bonds10

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

2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510283) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510283
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CCCN)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H35N5O2/c1-3-14-32(15-4-2)27(34)22-16-20-9-10-21(17-24(20)31-25(29)18-22)26(33)30-23-11-7-19(8-12-23)6-5-13-28/h7-12,16-17H,3-6,13-15,18,28H2,1-2H3,(H2,29,31)(H,30,33)
InChIKeyTXDGJJNFAWLGBS-UHFFFAOYSA-N
XLogP4.25
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510283) is 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CCCN)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is TXDGJJNFAWLGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-3-14-32(15-4-2)27(34)22-16-20-9-10-21(17-24(20)31-25(29)18-22)26(33)30-23-11-7-19(8-12-23)6-5-13-28/h7-12,16-17H,3-6,13-15,18,28H2,1-2H3,(H2,29,31)(H,30,33).
What are the key properties of 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[4-(3-aminopropyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).