1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea

C17H22N4O2 — CID 136562007

IUPAC1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCCc1ccnc(N)c1
InChIInChI=1S/C17H22N4O2/c1-23-15-8-3-2-7-14(15)21-17(22)20-10-5-4-6-13-9-11-19-16(18)12-13/h2-3,7-9,11-12H,4-6,10H2,1H3,(H2,18,19)(H2,20,21,22)
InChIKeyZCCKFLJFSDLRCF-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.82
Rot. Bonds7

About 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea

1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea (PubChem CID 136562007) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea
PubChem CID136562007
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCCc1ccnc(N)c1
InChIInChI=1S/C17H22N4O2/c1-23-15-8-3-2-7-14(15)21-17(22)20-10-5-4-6-13-9-11-19-16(18)12-13/h2-3,7-9,11-12H,4-6,10H2,1H3,(H2,18,19)(H2,20,21,22)
InChIKeyZCCKFLJFSDLRCF-UHFFFAOYSA-N
XLogP2.82
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554
1-(2-methoxyphenyl)-3-[3-(3-methylphenyl)propyl]urea
CID 84518898
1-(2-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 974359
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671
1-[3-(2-ethoxyphenyl)propyl]-3-(2-methoxyphenyl)urea
CID 100747319
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
1-(2-methoxyphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881211
1-(5-amino-4-methylpentyl)-3-(2-methoxyphenyl)urea
CID 106153836

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea (CID 136562007) is 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea?
The InChIKey is ZCCKFLJFSDLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-15-8-3-2-7-14(15)21-17(22)20-10-5-4-6-13-9-11-19-16(18)12-13/h2-3,7-9,11-12H,4-6,10H2,1H3,(H2,18,19)(H2,20,21,22).
What are the key properties of 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea?
1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea has a molecular weight of 314.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 136562007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).