1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C14H27N3O2 — CID 111631017

IUPAC1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCCCN(C)CCNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H27N3O2/c1-3-4-8-17(2)9-7-15-14(19)16-13-6-5-12(10-13)11-18/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H2,15,16,19)/t12-,13+/m0/s1
InChIKeyWTYZQQAHHDNXBT-QWHCGFSZSA-N
MW269.39 g/mol
LogP0.95
Rot. Bonds8

About 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631017) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631017
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCCCN(C)CCNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H27N3O2/c1-3-4-8-17(2)9-7-15-14(19)16-13-6-5-12(10-13)11-18/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H2,15,16,19)/t12-,13+/m0/s1
InChIKeyWTYZQQAHHDNXBT-QWHCGFSZSA-N
XLogP0.95
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630279
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631321
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630761
1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630831
4-(butylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216867
1-[2-[butyl(methyl)amino]ethyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 111121310
N-[4-(hydroxymethyl)cyclopent-2-en-1-yl]acetamide;vanadium
CID 162196806
4-(pentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216817
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 97319331
1-[2-[butyl(methyl)amino]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111121311
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631017) is 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CCCCN(C)CCNC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is WTYZQQAHHDNXBT-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-3-4-8-17(2)9-7-15-14(19)16-13-6-5-12(10-13)11-18/h5-6,12-13,18H,3-4,7-11H2,1-2H3,(H2,15,16,19)/t12-,13+/m0/s1.
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 269.39 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).