5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide

C23H30N4O2 — CID 1065281

IUPAC5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)NCc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O2/c1-3-17(2)25-22(28)20-15-19(11-12-21(20)27-13-7-8-14-27)26-23(29)24-16-18-9-5-4-6-10-18/h4-6,9-12,15,17H,3,7-8,13-14,16H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-/m0/s1
InChIKeyLTZJOHMREXBWKO-KRWDZBQOSA-N
MW394.52 g/mol
LogP4.14
Rot. Bonds7

About 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide

5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065281) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
PubChem CID1065281
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)NCc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O2/c1-3-17(2)25-22(28)20-15-19(11-12-21(20)27-13-7-8-14-27)26-23(29)24-16-18-9-5-4-6-10-18/h4-6,9-12,15,17H,3,7-8,13-14,16H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-/m0/s1
InChIKeyLTZJOHMREXBWKO-KRWDZBQOSA-N
XLogP4.14
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-5-(3-phenylpropanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 1059153
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
N-[(2R)-butan-2-yl]-5-[(2-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065146
N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
N-[(2S)-butan-2-yl]-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065117
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide
CID 1054955
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696

Frequently Asked Questions

What is the IUPAC name of 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide (CID 1065281) is 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)NCc2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is LTZJOHMREXBWKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-17(2)25-22(28)20-15-19(11-12-21(20)27-13-7-8-14-27)26-23(29)24-16-18-9-5-4-6-10-18/h4-6,9-12,15,17H,3,7-8,13-14,16H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-/m0/s1.
What are the key properties of 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide?
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).