1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea

C17H29N3O2 — CID 94657247

IUPAC1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESO=C1NCCCC[C@@H]1NC(=O)N(CC1CCCCC1)C1CC1
InChIInChI=1S/C17H29N3O2/c21-16-15(8-4-5-11-18-16)19-17(22)20(14-9-10-14)12-13-6-2-1-3-7-13/h13-15H,1-12H2,(H,18,21)(H,19,22)/t15-/m0/s1
InChIKeyJNXYVRHDSAAMSK-HNNXBMFYSA-N
MW307.44 g/mol
LogP2.41
Rot. Bonds4

About 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea

1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94657247) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID94657247
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESO=C1NCCCC[C@@H]1NC(=O)N(CC1CCCCC1)C1CC1
InChIInChI=1S/C17H29N3O2/c21-16-15(8-4-5-11-18-16)19-17(22)20(14-9-10-14)12-13-6-2-1-3-7-13/h13-15H,1-12H2,(H,18,21)(H,19,22)/t15-/m0/s1
InChIKeyJNXYVRHDSAAMSK-HNNXBMFYSA-N
XLogP2.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94657247) is 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea is O=C1NCCCC[C@@H]1NC(=O)N(CC1CCCCC1)C1CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is JNXYVRHDSAAMSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N3O2/c21-16-15(8-4-5-11-18-16)19-17(22)20(14-9-10-14)12-13-6-2-1-3-7-13/h13-15H,1-12H2,(H,18,21)(H,19,22)/t15-/m0/s1.
What are the key properties of 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea?
1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 307.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94657247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).