benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate

C21H30N4O3 — CID 55844686

IUPACbenzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
SMILESCc1cc(C)n(CC(C)CNC(=O)CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H30N4O3/c1-16(14-25-18(3)12-17(2)24-25)13-23-20(26)10-7-11-22-21(27)28-15-19-8-5-4-6-9-19/h4-6,8-9,12,16H,7,10-11,13-15H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyXHEWMQFZEYADAY-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.96
Rot. Bonds10

About benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate (PubChem CID 55844686) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
PubChem CID55844686
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Namebenzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
SMILESCc1cc(C)n(CC(C)CNC(=O)CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H30N4O3/c1-16(14-25-18(3)12-17(2)24-25)13-23-20(26)10-7-11-22-21(27)28-15-19-8-5-4-6-9-19/h4-6,8-9,12,16H,7,10-11,13-15H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyXHEWMQFZEYADAY-UHFFFAOYSA-N
XLogP2.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-thiophen-3-ylpropanamide
CID 94028959
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]furan-2-carboxamide
CID 94182050
(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methoxy-2-phenylpropanamide
CID 95310021
N-[3-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-3-oxopropyl]furan-3-carboxamide
CID 94003270
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 47042483
1-benzyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-5-ethylpyrazole-4-carboxamide
CID 78885955
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 94028971
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate (CID 55844686) is benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate is Cc1cc(C)n(CC(C)CNC(=O)CCCNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
The InChIKey is XHEWMQFZEYADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(14-25-18(3)12-17(2)24-25)13-23-20(26)10-7-11-22-21(27)28-15-19-8-5-4-6-9-19/h4-6,8-9,12,16H,7,10-11,13-15H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate has a molecular weight of 386.50 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55844686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).