1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C18H23N5O — CID 110915490

IUPAC1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C/N=C(\N)Nc2ccccc2)cc1
InChIInChI=1S/C18H23N5O/c1-13(2)21-18(24)23-16-10-8-14(9-11-16)12-20-17(19)22-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H3,19,20,22)(H2,21,23,24)
InChIKeyNVAZZAVQLCWAIC-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.14
Rot. Bonds5

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

1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 110915490) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID110915490
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(C/N=C(\N)Nc2ccccc2)cc1
InChIInChI=1S/C18H23N5O/c1-13(2)21-18(24)23-16-10-8-14(9-11-16)12-20-17(19)22-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H3,19,20,22)(H2,21,23,24)
InChIKeyNVAZZAVQLCWAIC-UHFFFAOYSA-N
XLogP3.14
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.14
H-Bond Donors ≤ 54
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

1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111599087
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241
1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067290
2-benzyl-1-phenylguanidine
CID 12910062
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
2-[4-[(N'-benzyl-N-propan-2-ylcarbamimidoyl)amino]phenyl]acetamide
CID 100967764
1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913325
N-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110917647
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110924612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 110915490) is 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(C/N=C(\N)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is NVAZZAVQLCWAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13(2)21-18(24)23-16-10-8-14(9-11-16)12-20-17(19)22-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H3,19,20,22)(H2,21,23,24).
What are the key properties of 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 325.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 110915490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).