N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C27H29N3O2 — CID 10598596

IUPACN-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIInChI=1S/C27H29N3O2/c1-3-28-24-12-8-18-30(25-13-7-6-11-23(24)25)27(32)20-14-16-21(17-15-20)29-26(31)22-10-5-4-9-19(22)2/h4-7,9-11,13-17,24,28H,3,8,12,18H2,1-2H3,(H,29,31)
InChIKeyWFCGDQWAICWEOO-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.34
Rot. Bonds5

About N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 10598596) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID10598596
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIInChI=1S/C27H29N3O2/c1-3-28-24-12-8-18-30(25-13-7-6-11-23(24)25)27(32)20-14-16-21(17-15-20)29-26(31)22-10-5-4-9-19(22)2/h4-7,9-11,13-17,24,28H,3,8,12,18H2,1-2H3,(H,29,31)
InChIKeyWFCGDQWAICWEOO-UHFFFAOYSA-N
XLogP5.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 10598596) is N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is CCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21.
What is the InChIKey of N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is WFCGDQWAICWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-28-24-12-8-18-30(25-13-7-6-11-23(24)25)27(32)20-14-16-21(17-15-20)29-26(31)22-10-5-4-9-19(22)2/h4-7,9-11,13-17,24,28H,3,8,12,18H2,1-2H3,(H,29,31).
What are the key properties of N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 10598596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).