2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide

C20H29N3O4 — CID 71886526

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)NC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H29N3O4/c1-3-21-18(24)14(2)23-19(25)22-12-20(9-5-4-6-10-20)15-7-8-16-17(11-15)27-13-26-16/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,24)(H2,22,23,25)
InChIKeyTYKDKZWLDMFFHF-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.44
Rot. Bonds6

About 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide (PubChem CID 71886526) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
PubChem CID71886526
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)NC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H29N3O4/c1-3-21-18(24)14(2)23-19(25)22-12-20(9-5-4-6-10-20)15-7-8-16-17(11-15)27-13-26-16/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,24)(H2,22,23,25)
InChIKeyTYKDKZWLDMFFHF-UHFFFAOYSA-N
XLogP2.44
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
CID 71885970
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-methyl-1-(3,3,3-trifluoropropyl)urea
CID 71886517
1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570973
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
CID 60578104

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide (CID 71886526) is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide is CCNC(=O)C(C)NC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide?
The InChIKey is TYKDKZWLDMFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-21-18(24)14(2)23-19(25)22-12-20(9-5-4-6-10-20)15-7-8-16-17(11-15)27-13-26-16/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,24)(H2,22,23,25).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide?
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide has a molecular weight of 375.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide is sourced from PubChem (CID 71886526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).