3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

C23H27N5O2 — CID 56515868

IUPAC3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C23H27N5O2/c1-27(17-20-6-3-2-4-7-20)23(30)24-14-12-22(29)25-16-19-8-10-21(11-9-19)18-28-15-5-13-26-28/h2-11,13,15H,12,14,16-18H2,1H3,(H,24,30)(H,25,29)
InChIKeyXWRCRQIVLXDKQX-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.78
Rot. Bonds9

About 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 56515868) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID56515868
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C23H27N5O2/c1-27(17-20-6-3-2-4-7-20)23(30)24-14-12-22(29)25-16-19-8-10-21(11-9-19)18-28-15-5-13-26-28/h2-11,13,15H,12,14,16-18H2,1H3,(H,24,30)(H,25,29)
InChIKeyXWRCRQIVLXDKQX-UHFFFAOYSA-N
XLogP2.78
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
CID 119231174
3-[[benzyl(methyl)carbamoyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 56512786
3-[[benzyl(methyl)carbamoyl]amino]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 56540050
2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 47125027
3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51328735
N-(2-amino-2-phenylethyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119528512
N-[2-(4-aminophenyl)ethyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119548569
5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110662
3-(2,3-dimethylphenoxy)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55595653
1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-naphthalen-1-ylurea
CID 17488706
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (CID 56515868) is 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is CN(Cc1ccccc1)C(=O)NCCC(=O)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is XWRCRQIVLXDKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-27(17-20-6-3-2-4-7-20)23(30)24-14-12-22(29)25-16-19-8-10-21(11-9-19)18-28-15-5-13-26-28/h2-11,13,15H,12,14,16-18H2,1H3,(H,24,30)(H,25,29).
What are the key properties of 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 56515868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).