1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea

C16H27N3O — CID 43508324

IUPAC1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea
SMILESCCCNC(C)c1ccc(NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-6-11-17-12(2)13-7-9-14(10-8-13)18-15(20)19-16(3,4)5/h7-10,12,17H,6,11H2,1-5H3,(H2,18,19,20)
InChIKeyMDEQZTXAYKDBLL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.67
Rot. Bonds5

About 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea

1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea (PubChem CID 43508324) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea
PubChem CID43508324
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea
SMILESCCCNC(C)c1ccc(NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-6-11-17-12(2)13-7-9-14(10-8-13)18-15(20)19-16(3,4)5/h7-10,12,17H,6,11H2,1-5H3,(H2,18,19,20)
InChIKeyMDEQZTXAYKDBLL-UHFFFAOYSA-N
XLogP3.67
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 61341260
2,2-dimethyl-N-[4-[1-(propylamino)ethyl]phenyl]butanamide
CID 62678760
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
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
1-(2-methylbutan-2-yl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
CID 61340529
2-methylpropyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508327
1-tert-butyl-3-(4-propylphenyl)urea
CID 113218267
3-propoxy-N-[4-[1-(propylamino)ethyl]phenyl]propanamide
CID 62715274
2-methyl-N-[4-[1-(propylamino)ethyl]phenyl]cyclopropane-1-carboxamide
CID 43507733
N-[4-[1-(propylamino)ethyl]phenyl]pyridine-2-carboxamide
CID 43507728

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea (CID 43508324) is 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea is CCCNC(C)c1ccc(NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
The InChIKey is MDEQZTXAYKDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-11-17-12(2)13-7-9-14(10-8-13)18-15(20)19-16(3,4)5/h7-10,12,17H,6,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea?
1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea has a molecular weight of 277.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea is sourced from PubChem (CID 43508324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).