N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide

C28H36N4O3 — CID 22945978

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1
InChIInChI=1S/C28H36N4O3/c29-18-20-7-6-10-24(17-20)30-26(33)19-32-16-5-4-11-25(28(32)35)31-27(34)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h6-7,10,12-15,17,21,25H,1-5,8-9,11,16,18-19,29H2,(H,30,33)(H,31,34)
InChIKeySNMYABPHLKGWFL-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.94
Rot. Bonds7

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide (PubChem CID 22945978) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide
PubChem CID22945978
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1
InChIInChI=1S/C28H36N4O3/c29-18-20-7-6-10-24(17-20)30-26(33)19-32-16-5-4-11-25(28(32)35)31-27(34)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h6-7,10,12-15,17,21,25H,1-5,8-9,11,16,18-19,29H2,(H,30,33)(H,31,34)
InChIKeySNMYABPHLKGWFL-UHFFFAOYSA-N
XLogP3.94
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide (CID 22945978) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide is NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide?
The InChIKey is SNMYABPHLKGWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c29-18-20-7-6-10-24(17-20)30-26(33)19-32-16-5-4-11-25(28(32)35)31-27(34)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h6-7,10,12-15,17,21,25H,1-5,8-9,11,16,18-19,29H2,(H,30,33)(H,31,34).
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide has a molecular weight of 476.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-cyclohexylbenzamide is sourced from PubChem (CID 22945978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).