1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea

C9H17N3O — CID 63224450

IUPAC1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)C(C)CC#N
InChIInChI=1S/C9H17N3O/c1-4-7-11-9(13)12(3)8(2)5-6-10/h8H,4-5,7H2,1-3H3,(H,11,13)
InChIKeyWZDVHIUYRBTYLC-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.34
Rot. Bonds4

About 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea

1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea (PubChem CID 63224450) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
PubChem CID63224450
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)C(C)CC#N
InChIInChI=1S/C9H17N3O/c1-4-7-11-9(13)12(3)8(2)5-6-10/h8H,4-5,7H2,1-3H3,(H,11,13)
InChIKeyWZDVHIUYRBTYLC-UHFFFAOYSA-N
XLogP1.34
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839895
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82013488
3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069076
1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-propylurea
CID 115640922
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 63228435
3-butyl-1-(1-cyanopropan-2-yl)-1-methylthiourea
CID 116508504
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301403

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea (CID 63224450) is 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea is CCCNC(=O)N(C)C(C)CC#N.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea?
The InChIKey is WZDVHIUYRBTYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-7-11-9(13)12(3)8(2)5-6-10/h8H,4-5,7H2,1-3H3,(H,11,13).
What are the key properties of 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea?
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea has a molecular weight of 183.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea is sourced from PubChem (CID 63224450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).