1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea

C17H18FN3O — CID 95330331

IUPAC1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)[C@@H](c1cccc(F)c1)c1ccccn1
InChIInChI=1S/C17H18FN3O/c1-3-10-20-17(22)21(2)16(15-9-4-5-11-19-15)13-7-6-8-14(18)12-13/h3-9,11-12,16H,1,10H2,2H3,(H,20,22)/t16-/m0/s1
InChIKeyZEVWPTDZTLSNGC-INIZCTEOSA-N
MW299.35 g/mol
LogP3.14
Rot. Bonds5

About 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea

1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea (PubChem CID 95330331) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea
PubChem CID95330331
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)[C@@H](c1cccc(F)c1)c1ccccn1
InChIInChI=1S/C17H18FN3O/c1-3-10-20-17(22)21(2)16(15-9-4-5-11-19-15)13-7-6-8-14(18)12-13/h3-9,11-12,16H,1,10H2,2H3,(H,20,22)/t16-/m0/s1
InChIKeyZEVWPTDZTLSNGC-INIZCTEOSA-N
XLogP3.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-phenylurea
CID 95150596
N-[(R)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methylpyrazine-2-carboxamide
CID 95330210
N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methylcyclopentanecarboxamide
CID 95307336
4-(4-fluorophenyl)-N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-4-oxobutanamide
CID 52524823
N-butyl-2-[[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-methylamino]acetamide
CID 95145307
2-(cyclopropylmethoxy)-N-[(R)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methylacetamide
CID 95282605
N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 52514636
1-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-pyridin-2-ylmethanamine
CID 75375178
6-[[(3-fluorophenyl)-phenylmethyl]amino]-N-prop-2-enylpyridine-3-carboxamide
CID 133350466
N-prop-2-enyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]propanamide
CID 78980119
3-(2-chloro-4-fluorophenoxy)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 55880579
1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
CID 86862869

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea?
The IUPAC name of 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea (CID 95330331) is 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea.
What is the SMILES notation for 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea?
The canonical SMILES for 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea is C=CCNC(=O)N(C)[C@@H](c1cccc(F)c1)c1ccccn1.
What is the InChIKey of 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea?
The InChIKey is ZEVWPTDZTLSNGC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-3-10-20-17(22)21(2)16(15-9-4-5-11-19-15)13-7-6-8-14(18)12-13/h3-9,11-12,16H,1,10H2,2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea?
1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea has a molecular weight of 299.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea is sourced from PubChem (CID 95330331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).