benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate

C21H33N3O3 — CID 51121113

IUPACbenzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate
SMILESCC(C)N1CCC(N(C)C(=O)CCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N3O3/c1-17(2)24-14-11-19(12-15-24)23(3)20(25)10-7-13-22-21(26)27-16-18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H,22,26)
InChIKeyHNTKXHNPMRCXPG-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.02
Rot. Bonds8

About benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate

benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate (PubChem CID 51121113) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate
PubChem CID51121113
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namebenzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate
SMILESCC(C)N1CCC(N(C)C(=O)CCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N3O3/c1-17(2)24-14-11-19(12-15-24)23(3)20(25)10-7-13-22-21(26)27-16-18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H,22,26)
InChIKeyHNTKXHNPMRCXPG-UHFFFAOYSA-N
XLogP3.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-6-oxohexanoic acid
CID 60953422
N-methyl-3,3-diphenyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 134046931
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
3-amino-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide;dihydrochloride
CID 119842368
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
(2S)-2-amino-N-methyl-3-phenyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide;dihydrochloride
CID 119842325
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
N,3-dimethyl-2-[(2-phenylacetyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 134047108
benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47062372

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate (CID 51121113) is benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate is CC(C)N1CCC(N(C)C(=O)CCCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate?
The InChIKey is HNTKXHNPMRCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-17(2)24-14-11-19(12-15-24)23(3)20(25)10-7-13-22-21(26)27-16-18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H,22,26).
What are the key properties of benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate?
benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 51121113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).