1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea

C14H21N3O — CID 129432308

IUPAC1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea
SMILESC=CC[C@H](CC)NC(=O)NCc1cncc(C)c1
InChIInChI=1S/C14H21N3O/c1-4-6-13(5-2)17-14(18)16-10-12-7-11(3)8-15-9-12/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyAQMFCGXDJVVZDZ-ZDUSSCGKSA-N
MW247.34 g/mol
LogP2.54
Rot. Bonds6

About 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea

1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea (PubChem CID 129432308) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea
PubChem CID129432308
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea
SMILESC=CC[C@H](CC)NC(=O)NCc1cncc(C)c1
InChIInChI=1S/C14H21N3O/c1-4-6-13(5-2)17-14(18)16-10-12-7-11(3)8-15-9-12/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyAQMFCGXDJVVZDZ-ZDUSSCGKSA-N
XLogP2.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

4-[[[(3S)-hex-5-en-3-yl]carbamoylamino]methyl]-N-methylbenzamide
CID 100681192
1-benzyl-3-[(5-methyl-3-pyridinyl)methyl]urea
CID 138691564
1-[[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]methyl]-3-[(3S)-hex-5-en-3-yl]urea
CID 129433350
(2R)-2-amino-N-[(5-methyl-3-pyridinyl)methyl]propanamide
CID 131176705
2-[[(3R)-hex-5-en-3-yl]carbamoylamino]-N-phenylacetamide
CID 129432653
N-[(5-methyl-3-pyridinyl)methyl]but-3-en-2-amine
CID 102881066
1-[2-(dimethylamino)pyrimidin-5-yl]-3-[(3S)-hex-5-en-3-yl]urea
CID 124887450
N-[(5-methyl-3-pyridinyl)methyl]formamide
CID 142430826
1-(5-bromo-6-methyl-2-pyridinyl)-3-[(5-methyl-3-pyridinyl)methyl]urea
CID 99822609
1-[(3R)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 129480820
3-methyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-2-amine
CID 103905637
2-amino-N-(5-methyl-3-pyridinyl)pent-4-enamide
CID 107585442

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea (CID 129432308) is 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea is C=CC[C@H](CC)NC(=O)NCc1cncc(C)c1.
What is the InChIKey of 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea?
The InChIKey is AQMFCGXDJVVZDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-6-13(5-2)17-14(18)16-10-12-7-11(3)8-15-9-12/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea?
1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea has a molecular weight of 247.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-hex-5-en-3-yl]-3-[(5-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 129432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).