N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

C27H30N4O3 — CID 56849975

IUPACN-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O3/c1-30-16-5-17-31(19-18-30)22-12-8-20(9-13-22)26(32)28-24-6-3-4-7-25(24)29-27(33)21-10-14-23(34-2)15-11-21/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyTWOOCLLLACQULH-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.34
Rot. Bonds6

About N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide (PubChem CID 56849975) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
PubChem CID56849975
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O3/c1-30-16-5-17-31(19-18-30)22-12-8-20(9-13-22)26(32)28-24-6-3-4-7-25(24)29-27(33)21-10-14-23(34-2)15-11-21/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyTWOOCLLLACQULH-UHFFFAOYSA-N
XLogP4.34
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The IUPAC name of N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide (CID 56849975) is N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The canonical SMILES for N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide is COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.
What is the InChIKey of N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
The InChIKey is TWOOCLLLACQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-30-16-5-17-31(19-18-30)22-12-8-20(9-13-22)26(32)28-24-6-3-4-7-25(24)29-27(33)21-10-14-23(34-2)15-11-21/h3-4,6-15H,5,16-19H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide?
N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide has a molecular weight of 458.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 56849975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).