[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea

C20H24N4O2 — CID 97012051

IUPAC[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
SMILESNC(=O)NCc1ccc(C(=O)N2CCCCC[C@H]2c2ccncc2)cc1
InChIInChI=1S/C20H24N4O2/c21-20(26)23-14-15-5-7-17(8-6-15)19(25)24-13-3-1-2-4-18(24)16-9-11-22-12-10-16/h5-12,18H,1-4,13-14H2,(H3,21,23,26)/t18-/m0/s1
InChIKeyHPXZQDRSFCMSJH-SFHVURJKSA-N
MW352.44 g/mol
LogP3.01
Rot. Bonds4

About [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea

[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea (PubChem CID 97012051) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea.

Molecular Properties

Compound Name[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
PubChem CID97012051
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
SMILESNC(=O)NCc1ccc(C(=O)N2CCCCC[C@H]2c2ccncc2)cc1
InChIInChI=1S/C20H24N4O2/c21-20(26)23-14-15-5-7-17(8-6-15)19(25)24-13-3-1-2-4-18(24)16-9-11-22-12-10-16/h5-12,18H,1-4,13-14H2,(H3,21,23,26)/t18-/m0/s1
InChIKeyHPXZQDRSFCMSJH-SFHVURJKSA-N
XLogP3.01
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 42938821
[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
CID 102559378
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 86998562
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87000351
3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
CID 125118220
[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 79029145
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 60556415
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
[4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]methylurea
CID 37333541

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea?
The IUPAC name of [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea (CID 97012051) is [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea.
What is the SMILES notation for [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea?
The canonical SMILES for [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea is NC(=O)NCc1ccc(C(=O)N2CCCCC[C@H]2c2ccncc2)cc1.
What is the InChIKey of [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea?
The InChIKey is HPXZQDRSFCMSJH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-20(26)23-14-15-5-7-17(8-6-15)19(25)24-13-3-1-2-4-18(24)16-9-11-22-12-10-16/h5-12,18H,1-4,13-14H2,(H3,21,23,26)/t18-/m0/s1.
What are the key properties of [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea?
[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea has a molecular weight of 352.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea is sourced from PubChem (CID 97012051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).