1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea

C15H17N5O — CID 57238666

IUPAC1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(Cc2ccccn2)c1
InChIInChI=1S/C15H17N5O/c16-14(17)20-15(21)19-10-12-5-3-4-11(8-12)9-13-6-1-2-7-18-13/h1-8H,9-10H2,(H5,16,17,19,20,21)
InChIKeyYIESIFCYQNTLIA-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.16
Rot. Bonds4

About 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea

1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea (PubChem CID 57238666) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea
PubChem CID57238666
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea
SMILESNC(N)=NC(=O)NCc1cccc(Cc2ccccn2)c1
InChIInChI=1S/C15H17N5O/c16-14(17)20-15(21)19-10-12-5-3-4-11(8-12)9-13-6-1-2-7-18-13/h1-8H,9-10H2,(H5,16,17,19,20,21)
InChIKeyYIESIFCYQNTLIA-UHFFFAOYSA-N
XLogP1.16
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
N'-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]ethanimidamide
CID 25231665
4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
5-[(3-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431821
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
N-methyl-3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111193650
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea (CID 57238666) is 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea is NC(N)=NC(=O)NCc1cccc(Cc2ccccn2)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea?
The InChIKey is YIESIFCYQNTLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c16-14(17)20-15(21)19-10-12-5-3-4-11(8-12)9-13-6-1-2-7-18-13/h1-8H,9-10H2,(H5,16,17,19,20,21).
What are the key properties of 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea?
1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea has a molecular weight of 283.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-[[3-(pyridin-2-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 57238666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).