(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide

C18H25N3O4 — CID 29293240

IUPAC(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C18H25N3O4/c1-11(2)15(21-17(19)23)16(22)20-12-6-7-13-14(10-12)25-18(24-13)8-4-3-5-9-18/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,20,22)(H3,19,21,23)/t15-/m0/s1
InChIKeyVCJVPWBNZZOWLL-HNNXBMFYSA-N
MW347.42 g/mol
LogP2.75
Rot. Bonds4

About (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide

(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide (PubChem CID 29293240) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
PubChem CID29293240
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C18H25N3O4/c1-11(2)15(21-17(19)23)16(22)20-12-6-7-13-14(10-12)25-18(24-13)8-4-3-5-9-18/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,20,22)(H3,19,21,23)/t15-/m0/s1
InChIKeyVCJVPWBNZZOWLL-HNNXBMFYSA-N
XLogP2.75
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51956995
(2S)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-3-methylbutanamide
CID 34977565
2-(3-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764855
3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
CID 56809727
(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
CID 9210236
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644241
1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 97262251
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide (CID 29293240) is (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide?
The InChIKey is VCJVPWBNZZOWLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)15(21-17(19)23)16(22)20-12-6-7-13-14(10-12)25-18(24-13)8-4-3-5-9-18/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,20,22)(H3,19,21,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide?
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide has a molecular weight of 347.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide is sourced from PubChem (CID 29293240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).