2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide

C25H34N4O2 — CID 78863297

IUPAC2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N(C)Cc1ccccc1N1CCCC1
InChIInChI=1S/C25H34N4O2/c1-19(2)23(27-25(31)26-17-20-11-5-4-6-12-20)24(30)28(3)18-21-13-7-8-14-22(21)29-15-9-10-16-29/h4-8,11-14,19,23H,9-10,15-18H2,1-3H3,(H2,26,27,31)
InChIKeySVXOAOIUPLZSET-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.77
Rot. Bonds8

About 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide

2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide (PubChem CID 78863297) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
PubChem CID78863297
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N(C)Cc1ccccc1N1CCCC1
InChIInChI=1S/C25H34N4O2/c1-19(2)23(27-25(31)26-17-20-11-5-4-6-12-20)24(30)28(3)18-21-13-7-8-14-22(21)29-15-9-10-16-29/h4-8,11-14,19,23H,9-10,15-18H2,1-3H3,(H2,26,27,31)
InChIKeySVXOAOIUPLZSET-UHFFFAOYSA-N
XLogP3.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913
2-chloro-N-[1-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 51233297
N-(2-anilino-2-oxoethyl)-2-(benzylcarbamoylamino)-N,3-dimethylbutanamide
CID 55639339
2-(benzylcarbamoylamino)-N-[2-(tert-butylamino)-2-oxoethyl]-N,3-dimethylbutanamide
CID 86922360
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
N-methyl-3-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 47051980
2-amino-N-methyl-2-(4-methylphenyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 120669435
2-(benzylcarbamoylamino)-N,3-dimethyl-N-pyrrolidin-3-ylbutanamide
CID 119552532
1-hydroxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907044
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide (CID 78863297) is 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N(C)Cc1ccccc1N1CCCC1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
The InChIKey is SVXOAOIUPLZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19(2)23(27-25(31)26-17-20-11-5-4-6-12-20)24(30)28(3)18-21-13-7-8-14-22(21)29-15-9-10-16-29/h4-8,11-14,19,23H,9-10,15-18H2,1-3H3,(H2,26,27,31).
What are the key properties of 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide?
2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide has a molecular weight of 422.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 78863297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).