1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea

C21H27N5O3 — CID 55808104

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea
SMILESCOc1cc(C(C)NC(=O)NCCNc2ncccc2C#N)ccc1OC(C)C
InChIInChI=1S/C21H27N5O3/c1-14(2)29-18-8-7-16(12-19(18)28-4)15(3)26-21(27)25-11-10-24-20-17(13-22)6-5-9-23-20/h5-9,12,14-15H,10-11H2,1-4H3,(H,23,24)(H2,25,26,27)
InChIKeyMUYKDAHCMUVUFP-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds9

About 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea (PubChem CID 55808104) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea
PubChem CID55808104
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea
SMILESCOc1cc(C(C)NC(=O)NCCNc2ncccc2C#N)ccc1OC(C)C
InChIInChI=1S/C21H27N5O3/c1-14(2)29-18-8-7-16(12-19(18)28-4)15(3)26-21(27)25-11-10-24-20-17(13-22)6-5-9-23-20/h5-9,12,14-15H,10-11H2,1-4H3,(H,23,24)(H2,25,26,27)
InChIKeyMUYKDAHCMUVUFP-UHFFFAOYSA-N
XLogP3.22
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea 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-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
CID 55770075
(2R)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885683
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885687
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792466
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439
2-[[3-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 133431142
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55729115
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-pyridin-4-ylpropanamide
CID 47055582
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2,2-diphenylacetamide
CID 46440384
N-(3-hydroxy-2-pyridinyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 46663784

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea (CID 55808104) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea is COc1cc(C(C)NC(=O)NCCNc2ncccc2C#N)ccc1OC(C)C.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea?
The InChIKey is MUYKDAHCMUVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(2)29-18-8-7-16(12-19(18)28-4)15(3)26-21(27)25-11-10-24-20-17(13-22)6-5-9-23-20/h5-9,12,14-15H,10-11H2,1-4H3,(H,23,24)(H2,25,26,27).
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea has a molecular weight of 397.48 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]urea is sourced from PubChem (CID 55808104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).