1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea

C16H25N3O — CID 47221353

IUPAC1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
SMILESCC(NC(=O)NCc1ccc(CN(C)C)cc1)C1CC1
InChIInChI=1S/C16H25N3O/c1-12(15-8-9-15)18-16(20)17-10-13-4-6-14(7-5-13)11-19(2)3/h4-7,12,15H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeySJYOIHHENGNGOH-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.35
Rot. Bonds6

About 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea

1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea (PubChem CID 47221353) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
PubChem CID47221353
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
SMILESCC(NC(=O)NCc1ccc(CN(C)C)cc1)C1CC1
InChIInChI=1S/C16H25N3O/c1-12(15-8-9-15)18-16(20)17-10-13-4-6-14(7-5-13)11-19(2)3/h4-7,12,15H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeySJYOIHHENGNGOH-UHFFFAOYSA-N
XLogP2.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
CID 87000345
2-[2-[(1-cyclopropylethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81318367
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86994180
1-(1-cyclobutylethyl)-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]urea
CID 84590236
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498
1-benzyl-3-(1-piperidin-3-ylethyl)urea
CID 107653393
1-[(4-cyclopentyloxyphenyl)methyl]-3-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]urea
CID 125130781
2-cyclopropyl-2-[(4-methylphenyl)methylcarbamoylamino]acetic acid
CID 62710013
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504156
(1R,2S,5R)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 164904811
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125996

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
The IUPAC name of 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea (CID 47221353) is 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea is CC(NC(=O)NCc1ccc(CN(C)C)cc1)C1CC1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
The InChIKey is SJYOIHHENGNGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(15-8-9-15)18-16(20)17-10-13-4-6-14(7-5-13)11-19(2)3/h4-7,12,15H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea?
1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea has a molecular weight of 275.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea is sourced from PubChem (CID 47221353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).