1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea

C26H28ClN5O2 — CID 134567191

IUPAC1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(NC(=O)Nc2ccccc2Cl)ccc1N
InChIInChI=1S/C26H28ClN5O2/c1-32-14-12-20(13-15-32)34-19-9-6-17(7-10-19)25(29)21-16-18(8-11-23(21)28)30-26(33)31-24-5-3-2-4-22(24)27/h2-11,16,20,29H,12-15,28H2,1H3,(H2,30,31,33)/b29-25+
InChIKeyDPWIYRNILODMOQ-XLVZBRSZSA-N
MW478.00 g/mol
LogP5.46
Rot. Bonds6

About 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea

1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea (PubChem CID 134567191) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
PubChem CID134567191
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(NC(=O)Nc2ccccc2Cl)ccc1N
InChIInChI=1S/C26H28ClN5O2/c1-32-14-12-20(13-15-32)34-19-9-6-17(7-10-19)25(29)21-16-18(8-11-23(21)28)30-26(33)31-24-5-3-2-4-22(24)27/h2-11,16,20,29H,12-15,28H2,1H3,(H2,30,31,33)/b29-25+
InChIKeyDPWIYRNILODMOQ-XLVZBRSZSA-N
XLogP5.46
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
4-amino-3-[3-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzaldehyde
CID 134567323
tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate
CID 134567014
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 134567428
1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
CID 134567194
methyl 2-amino-5-(1-methylpiperidin-4-yl)oxybenzoate
CID 61307094
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 123660318
3,5-dichloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 171152518
1-(2-fluorophenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]urea
CID 86710953
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-phenylbenzamide
CID 118063757
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 55154725

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea (CID 134567191) is 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea is [H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(NC(=O)Nc2ccccc2Cl)ccc1N.
What is the InChIKey of 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea?
The InChIKey is DPWIYRNILODMOQ-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-32-14-12-20(13-15-32)34-19-9-6-17(7-10-19)25(29)21-16-18(8-11-23(21)28)30-26(33)31-24-5-3-2-4-22(24)27/h2-11,16,20,29H,12-15,28H2,1H3,(H2,30,31,33)/b29-25+.
What are the key properties of 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea?
1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea has a molecular weight of 478.00 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 134567191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).