3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride

C20H27Cl2N5O2 — CID 119890862

IUPAC3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride
SMILESCN1CCC(NC(=O)Nc2ccc(NC(=O)c3cccc(N)c3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H25N5O2.2ClH/c1-25-11-9-18(10-12-25)24-20(27)23-17-7-5-16(6-8-17)22-19(26)14-3-2-4-15(21)13-14;;/h2-8,13,18H,9-12,21H2,1H3,(H,22,26)(H2,23,24,27);2*1H
InChIKeyNIFMJJQXSODBLS-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.58
Rot. Bonds4

About 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride

3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride (PubChem CID 119890862) has the molecular formula C20H27Cl2N5O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride
PubChem CID119890862
Molecular FormulaC20H27Cl2N5O2
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride
SMILESCN1CCC(NC(=O)Nc2ccc(NC(=O)c3cccc(N)c3)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H25N5O2.2ClH/c1-25-11-9-18(10-12-25)24-20(27)23-17-7-5-16(6-8-17)22-19(26)14-3-2-4-15(21)13-14;;/h2-8,13,18H,9-12,21H2,1H3,(H,22,26)(H2,23,24,27);2*1H
InChIKeyNIFMJJQXSODBLS-UHFFFAOYSA-N
XLogP3.58
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(cyclohexylcarbamoyl)phenyl]benzamide;hydrochloride
CID 119747179
1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 47133004
2-amino-2-methyl-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]propanamide;dihydrochloride
CID 119890834
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
2-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120597102
3-amino-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119712991
1-(4-aminophenyl)-3-cyclopropylurea
CID 25324133
1-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]cyclopropane-1-carboxamide
CID 119890827
3-amino-N-(1-tert-butylpiperidin-4-yl)benzamide
CID 60944646

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride (CID 119890862) is 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride is CN1CCC(NC(=O)Nc2ccc(NC(=O)c3cccc(N)c3)cc2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride?
The InChIKey is NIFMJJQXSODBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.2ClH/c1-25-11-9-18(10-12-25)24-20(27)23-17-7-5-16(6-8-17)22-19(26)14-3-2-4-15(21)13-14;;/h2-8,13,18H,9-12,21H2,1H3,(H,22,26)(H2,23,24,27);2*1H.
What are the key properties of 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride?
3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride has a molecular weight of 440.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 119890862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).