N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide

C19H27N3O4 — CID 18152940

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
SMILESCC(NC(=O)CCNC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H27N3O4/c1-13(14-7-8-16-17(11-14)26-12-25-16)21-18(23)9-10-20-19(24)22-15-5-3-2-4-6-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyWDNXKRPWGHCTIB-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.61
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide (PubChem CID 18152940) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
PubChem CID18152940
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
SMILESCC(NC(=O)CCNC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H27N3O4/c1-13(14-7-8-16-17(11-14)26-12-25-16)21-18(23)9-10-20-19(24)22-15-5-3-2-4-6-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyWDNXKRPWGHCTIB-UHFFFAOYSA-N
XLogP2.61
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
3-(cyclohexylcarbamoylamino)-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 18146670
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
3-(cyclohexylcarbamoylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 16614862
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
3-(cyclohexylcarbamoylamino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 25469562
3-(cyclohexylcarbamoylamino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 25469560
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
N-(1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 16614852
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide (CID 18152940) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide is CC(NC(=O)CCNC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide?
The InChIKey is WDNXKRPWGHCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13(14-7-8-16-17(11-14)26-12-25-16)21-18(23)9-10-20-19(24)22-15-5-3-2-4-6-15/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide has a molecular weight of 361.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide is sourced from PubChem (CID 18152940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).