1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea

C18H23N5O2 — CID 134547989

IUPAC1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea
SMILESCc1ncccc1OCc1c(C2CC2)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C18H23N5O2/c1-12-17(7-4-10-21-12)25-11-15-14(13-8-9-13)5-3-6-16(15)23(20)18(24)22(2)19/h3-7,10,13H,8-9,11,19-20H2,1-2H3
InChIKeyYBAYTOPEVDXYQO-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.45
Rot. Bonds5

About 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea

1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea (PubChem CID 134547989) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea
PubChem CID134547989
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea
SMILESCc1ncccc1OCc1c(C2CC2)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C18H23N5O2/c1-12-17(7-4-10-21-12)25-11-15-14(13-8-9-13)5-3-6-16(15)23(20)18(24)22(2)19/h3-7,10,13H,8-9,11,19-20H2,1-2H3
InChIKeyYBAYTOPEVDXYQO-UHFFFAOYSA-N
XLogP2.45
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784323
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
1,3-diamino-1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-3-methylurea
CID 129144590
1,3-diamino-1-[3-cyclopropyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]urea
CID 134548027
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1-[2-[(5-bromo-6-methyl-2-pyridinyl)oxymethyl]-3-cyclopropylphenyl]-1-methylhydrazine
CID 134548036
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109994
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
methyl N-[3-cyclopropyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038804

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea (CID 134547989) is 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea is Cc1ncccc1OCc1c(C2CC2)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea?
The InChIKey is YBAYTOPEVDXYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-17(7-4-10-21-12)25-11-15-14(13-8-9-13)5-3-6-16(15)23(20)18(24)22(2)19/h3-7,10,13H,8-9,11,19-20H2,1-2H3.
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea has a molecular weight of 341.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-cyclopropyl-2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]-3-methylurea is sourced from PubChem (CID 134547989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).