1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C17H23N5O3 — CID 94866881

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCC(C)(C)c1ccc2c(c1)OCO2)c1nncn1C
InChIInChI=1S/C17H23N5O3/c1-11(15-21-19-9-22(15)4)20-16(23)18-8-17(2,3)12-5-6-13-14(7-12)25-10-24-13/h5-7,9,11H,8,10H2,1-4H3,(H2,18,20,23)/t11-/m0/s1
InChIKeyLZPXZSRPINKHTC-NSHDSACASA-N
MW345.40 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 94866881) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID94866881
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCC(C)(C)c1ccc2c(c1)OCO2)c1nncn1C
InChIInChI=1S/C17H23N5O3/c1-11(15-21-19-9-22(15)4)20-16(23)18-8-17(2,3)12-5-6-13-14(7-12)25-10-24-13/h5-7,9,11H,8,10H2,1-4H3,(H2,18,20,23)/t11-/m0/s1
InChIKeyLZPXZSRPINKHTC-NSHDSACASA-N
XLogP1.88
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 111334647
(2S)-2-(benzimidazol-1-yl)-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]propanamide
CID 52535794
6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 103543064
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
N-[1-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51128973
N-[(2S)-1-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 52514259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 94866881) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)NCC(C)(C)c1ccc2c(c1)OCO2)c1nncn1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is LZPXZSRPINKHTC-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11(15-21-19-9-22(15)4)20-16(23)18-8-17(2,3)12-5-6-13-14(7-12)25-10-24-13/h5-7,9,11H,8,10H2,1-4H3,(H2,18,20,23)/t11-/m0/s1.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 345.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 94866881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).