4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide

C21H29N5O2 — CID 55934321

IUPAC4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)Nc1ccccc1Cn1cccn1
InChIInChI=1S/C21H29N5O2/c27-20(12-6-13-22-21(28)24-18-9-2-1-3-10-18)25-19-11-5-4-8-17(19)16-26-15-7-14-23-26/h4-5,7-8,11,14-15,18H,1-3,6,9-10,12-13,16H2,(H,25,27)(H2,22,24,28)
InChIKeyOKUAKQIVWRKCTB-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.28
Rot. Bonds8

About 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide

4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide (PubChem CID 55934321) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide
PubChem CID55934321
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)Nc1ccccc1Cn1cccn1
InChIInChI=1S/C21H29N5O2/c27-20(12-6-13-22-21(28)24-18-9-2-1-3-10-18)25-19-11-5-4-8-17(19)16-26-15-7-14-23-26/h4-5,7-8,11,14-15,18H,1-3,6,9-10,12-13,16H2,(H,25,27)(H2,22,24,28)
InChIKeyOKUAKQIVWRKCTB-UHFFFAOYSA-N
XLogP3.28
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-[2-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46427586
4-(cyclohexylcarbamoylamino)-N-pyridin-2-ylbutanamide
CID 16614836
4-(cyclohexylcarbamoylamino)-N-(6-methyl-2-pyridinyl)butanamide
CID 18146705
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 51659294
N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822
N-cyclopentyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoylamino]benzamide
CID 55836456
1-cyclohexyl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 60591547
4-(cyclohexylcarbamoylamino)-N-[2-(2-fluorophenyl)ethyl]butanamide
CID 18152352
4-(cyclohexylcarbamoylamino)-N-[2-(2-methylpropyl)pyrazol-3-yl]butanamide
CID 35447449
N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
CID 16614965
N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111849548
2-(1-aminocyclobutyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79843343

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide (CID 55934321) is 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide is O=C(CCCNC(=O)NC1CCCCC1)Nc1ccccc1Cn1cccn1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is OKUAKQIVWRKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-20(12-6-13-22-21(28)24-18-9-2-1-3-10-18)25-19-11-5-4-8-17(19)16-26-15-7-14-23-26/h4-5,7-8,11,14-15,18H,1-3,6,9-10,12-13,16H2,(H,25,27)(H2,22,24,28).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 383.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 55934321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).