N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C24H29FN2O3 — CID 55943138

IUPACN-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N(Cc2ccccc2F)C2CC2)C(C)C)cc1
InChIInChI=1S/C24H29FN2O3/c1-4-30-20-13-9-17(10-14-20)23(28)26-22(16(2)3)24(29)27(19-11-12-19)15-18-7-5-6-8-21(18)25/h5-10,13-14,16,19,22H,4,11-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyOCFDWQCQKCNMJA-QFIPXVFZSA-N
MW412.51 g/mol
LogP4.17
Rot. Bonds9

About N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 55943138) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID55943138
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC NameN-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N(Cc2ccccc2F)C2CC2)C(C)C)cc1
InChIInChI=1S/C24H29FN2O3/c1-4-30-20-13-9-17(10-14-20)23(28)26-22(16(2)3)24(29)27(19-11-12-19)15-18-7-5-6-8-21(18)25/h5-10,13-14,16,19,22H,4,11-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyOCFDWQCQKCNMJA-QFIPXVFZSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 31443397
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
N-cyclopropyl-2-(4-ethoxyphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013750
N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31215288
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927895
4-ethoxy-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51148985
(2S)-2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 61162931
2-(aminomethyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 65229877
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 55943138) is N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)N(Cc2ccccc2F)C2CC2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is OCFDWQCQKCNMJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-4-30-20-13-9-17(10-14-20)23(28)26-22(16(2)3)24(29)27(19-11-12-19)15-18-7-5-6-8-21(18)25/h5-10,13-14,16,19,22H,4,11-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 412.51 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 55943138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).