[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea

C14H19N3O — CID 115725242

IUPAC[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea
SMILESC#CCC(C)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C14H19N3O/c1-4-5-10(2)16-11(3)12-6-8-13(9-7-12)17-14(15)18/h1,6-11,16H,5H2,2-3H3,(H3,15,17,18)
InChIKeyZCUINEZMLKMDKE-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.24
Rot. Bonds5

About [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea

[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea (PubChem CID 115725242) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea
PubChem CID115725242
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea
SMILESC#CCC(C)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C14H19N3O/c1-4-5-10(2)16-11(3)12-6-8-13(9-7-12)17-14(15)18/h1,6-11,16H,5H2,2-3H3,(H3,15,17,18)
InChIKeyZCUINEZMLKMDKE-UHFFFAOYSA-N
XLogP2.24
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
CID 115725626
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
[4-[1-(heptan-3-ylamino)ethyl]phenyl]urea
CID 63945914
methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
CID 43786771
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
[4-[1-(1-pyridin-4-ylethylamino)ethyl]phenyl]urea
CID 43750014
[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
[4-[1-(1-pyrrolidin-2-ylpropan-2-ylamino)ethyl]phenyl]urea
CID 79538316
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
[4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]phenyl]urea
CID 81392080

Frequently Asked Questions

What is the IUPAC name of [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea (CID 115725242) is [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea is C#CCC(C)NC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea?
The InChIKey is ZCUINEZMLKMDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-5-10(2)16-11(3)12-6-8-13(9-7-12)17-14(15)18/h1,6-11,16H,5H2,2-3H3,(H3,15,17,18).
What are the key properties of [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea?
[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea has a molecular weight of 245.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea is sourced from PubChem (CID 115725242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).