N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide

C21H24FN3O2 — CID 42954573

IUPACN-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NC(c2ccccc2)C2CC2)cc1F
InChIInChI=1S/C21H24FN3O2/c1-14-7-8-17(13-18(14)22)20(26)23-11-12-24-21(27)25-19(16-9-10-16)15-5-3-2-4-6-15/h2-8,13,16,19H,9-12H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyBAICOGNSWXJBLK-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 42954573) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID42954573
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)NC(c2ccccc2)C2CC2)cc1F
InChIInChI=1S/C21H24FN3O2/c1-14-7-8-17(13-18(14)22)20(26)23-11-12-24-21(27)25-19(16-9-10-16)15-5-3-2-4-6-15/h2-8,13,16,19H,9-12H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyBAICOGNSWXJBLK-UHFFFAOYSA-N
XLogP3.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
CID 114315854
3-fluoro-4-methyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]benzamide
CID 36978066
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
1-[cyclopropyl(phenyl)methyl]-3-(2-phenylethyl)urea
CID 42886062
N-(2-amino-2-phenylethyl)-3-fluoro-4-methylbenzamide
CID 63120380
1-[(R)-cyclopropyl-(4-methylphenyl)methyl]-3-[(2-fluorophenyl)methyl]urea
CID 38948033
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide
CID 86933555
1-[(S)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257538

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide (CID 42954573) is N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)NC(c2ccccc2)C2CC2)cc1F.
What is the InChIKey of N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is BAICOGNSWXJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-14-7-8-17(13-18(14)22)20(26)23-11-12-24-21(27)25-19(16-9-10-16)15-5-3-2-4-6-15/h2-8,13,16,19H,9-12H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 369.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 42954573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).