N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide

C24H30N4O3 — CID 54833152

IUPACN-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C24H30N4O3/c1-2-22(29)26-21-12-8-10-19(16-21)25-17-23(30)27-20-11-7-9-18(15-20)24(31)28-13-5-3-4-6-14-28/h7-12,15-16,25H,2-6,13-14,17H2,1H3,(H,26,29)(H,27,30)
InChIKeyKVGMNFWMHKIXML-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.10
Rot. Bonds7

About N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide

N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide (PubChem CID 54833152) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
PubChem CID54833152
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C24H30N4O3/c1-2-22(29)26-21-12-8-10-19(16-21)25-17-23(30)27-20-11-7-9-18(15-20)24(31)28-13-5-3-4-6-14-28/h7-12,15-16,25H,2-6,13-14,17H2,1H3,(H,26,29)(H,27,30)
InChIKeyKVGMNFWMHKIXML-UHFFFAOYSA-N
XLogP4.10
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841208
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
2,2-dimethyl-N-[3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]propanamide
CID 54835732
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
CID 54841375
3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833646
3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54843467
N-ethyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54838048
2-methyl-N-[3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54843283
N-methyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54839676
3-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833558
N-[3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]benzamide
CID 54841067
2-(4-acetamidoanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54809150

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide (CID 54833152) is N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide?
The InChIKey is KVGMNFWMHKIXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-2-22(29)26-21-12-8-10-19(16-21)25-17-23(30)27-20-11-7-9-18(15-20)24(31)28-13-5-3-4-6-14-28/h7-12,15-16,25H,2-6,13-14,17H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide?
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide has a molecular weight of 422.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide is sourced from PubChem (CID 54833152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).