1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C20H28N6O — CID 110970143

IUPAC1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCc1ccccn1
InChIInChI=1S/C20H28N6O/c1-4-21-19(24-14-18-7-5-6-12-22-18)23-13-16-8-10-17(11-9-16)26-20(27)25-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H2,21,23,24)(H2,25,26,27)
InChIKeyMXCIJNNQHNFMCF-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.87
Rot. Bonds7

About 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 110970143) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID110970143
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCc1ccccn1
InChIInChI=1S/C20H28N6O/c1-4-21-19(24-14-18-7-5-6-12-22-18)23-13-16-8-10-17(11-9-16)26-20(27)25-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H2,21,23,24)(H2,25,26,27)
InChIKeyMXCIJNNQHNFMCF-UHFFFAOYSA-N
XLogP2.87
TPSA90.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 110970081
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 110969558
1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111006039
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[4-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111876676
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 110970143) is 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCc1ccccn1.
What is the InChIKey of 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is MXCIJNNQHNFMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-21-19(24-14-18-7-5-6-12-22-18)23-13-16-8-10-17(11-9-16)26-20(27)25-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H2,21,23,24)(H2,25,26,27).
What are the key properties of 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 368.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 110970143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).