1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea

C16H27N3O — CID 61341260

IUPAC1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea
SMILESCCCNC(C)c1ccc(NC(=O)NC(C)CC)cc1
InChIInChI=1S/C16H27N3O/c1-5-11-17-13(4)14-7-9-15(10-8-14)19-16(20)18-12(3)6-2/h7-10,12-13,17H,5-6,11H2,1-4H3,(H2,18,19,20)
InChIKeyTZKBURDAEQFECG-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.67
Rot. Bonds7

About 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea

1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea (PubChem CID 61341260) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea
PubChem CID61341260
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea
SMILESCCCNC(C)c1ccc(NC(=O)NC(C)CC)cc1
InChIInChI=1S/C16H27N3O/c1-5-11-17-13(4)14-7-9-15(10-8-14)19-16(20)18-12(3)6-2/h7-10,12-13,17H,5-6,11H2,1-4H3,(H2,18,19,20)
InChIKeyTZKBURDAEQFECG-UHFFFAOYSA-N
XLogP3.67
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-propan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 43508325
1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 43508324
ethyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508328
1-(1,2-oxazol-3-yl)-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 62902901
2,2-dimethyl-N-[4-[1-(propylamino)ethyl]phenyl]butanamide
CID 62678760
2-methylpropyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508327
1-(1-cyclopropylpropan-2-yl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 63995785
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
3-propoxy-N-[4-[1-(propylamino)ethyl]phenyl]propanamide
CID 62715274
2-methyl-N-[4-[1-(propylamino)ethyl]phenyl]cyclopropane-1-carboxamide
CID 43507733
1-(4-butan-2-ylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 11736822
1-(4-butan-2-ylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 11149383

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea (CID 61341260) is 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea is CCCNC(C)c1ccc(NC(=O)NC(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
The InChIKey is TZKBURDAEQFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-11-17-13(4)14-7-9-15(10-8-14)19-16(20)18-12(3)6-2/h7-10,12-13,17H,5-6,11H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea has a molecular weight of 277.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea is sourced from PubChem (CID 61341260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).