[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea

C16H27N3O — CID 63945914

IUPAC[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea
SMILESCCCCC(CC)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H27N3O/c1-4-6-7-14(5-2)18-12(3)13-8-10-15(11-9-13)19-16(17)20/h8-12,14,18H,4-7H2,1-3H3,(H3,17,19,20)
InChIKeyLAUVMOLMTNYLCX-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.80
Rot. Bonds8

About [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea

[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea (PubChem CID 63945914) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea
PubChem CID63945914
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea
SMILESCCCCC(CC)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H27N3O/c1-4-6-7-14(5-2)18-12(3)13-8-10-15(11-9-13)19-16(17)20/h8-12,14,18H,4-7H2,1-3H3,(H3,17,19,20)
InChIKeyLAUVMOLMTNYLCX-UHFFFAOYSA-N
XLogP3.80
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-3-amine
CID 81352954
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]pentanamide
CID 94066123
[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea
CID 115725242
[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
CID 115725626
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
CID 43786771
N-[1-[4-(trifluoromethyl)phenyl]ethyl]heptan-3-amine
CID 63944741
[4-[1-(1-pyridin-4-ylethylamino)ethyl]phenyl]urea
CID 43750014
[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917

Frequently Asked Questions

What is the IUPAC name of [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea (CID 63945914) is [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea is CCCCC(CC)NC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea?
The InChIKey is LAUVMOLMTNYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-6-7-14(5-2)18-12(3)13-8-10-15(11-9-13)19-16(17)20/h8-12,14,18H,4-7H2,1-3H3,(H3,17,19,20).
What are the key properties of [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea?
[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea has a molecular weight of 277.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(heptan-3-ylamino)ethyl]phenyl]urea is sourced from PubChem (CID 63945914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).