1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea

C22H24ClN7O2 — CID 173472347

IUPAC1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea
SMILES[H]/N=C/C(NC(=O)Nc1ccc(Cl)cc1)=C(N)c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H24ClN7O2/c23-15-2-4-16(5-3-15)26-22(31)29-19(12-24)20(25)21-27-17-6-1-14(11-18(17)28-21)13-30-7-9-32-10-8-30/h1-6,11-12,24H,7-10,13,25H2,(H,27,28)(H2,26,29,31)/b20-19?,24-12+
InChIKeyGYTIALTYCJZQPT-AJTZCLNQSA-N
MW453.93 g/mol
LogP3.15
Rot. Bonds6

About 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea

1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 173472347) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea
PubChem CID173472347
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea
SMILES[H]/N=C/C(NC(=O)Nc1ccc(Cl)cc1)=C(N)c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H24ClN7O2/c23-15-2-4-16(5-3-15)26-22(31)29-19(12-24)20(25)21-27-17-6-1-14(11-18(17)28-21)13-30-7-9-32-10-8-30/h1-6,11-12,24H,7-10,13,25H2,(H,27,28)(H2,26,29,31)/b20-19?,24-12+
InChIKeyGYTIALTYCJZQPT-AJTZCLNQSA-N
XLogP3.15
TPSA132.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]urea
CID 140589306
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 30386021
1-(5-chloro-2-methylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149169
4-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-2-carboxamide
CID 173150473
3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876
2-chloro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47838444
2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60672694
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 60604198
1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 136931405
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]benzamide
CID 154836812
N-[4-(morpholin-4-ylmethyl)phenyl]octadecanamide
CID 108730937
1-(4-chlorophenyl)-3-[4-[[2-(2-morpholin-4-ylethylamino)-1,3-benzoxazol-6-yl]oxymethyl]phenyl]urea
CID 127044457

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea (CID 173472347) is 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea is [H]/N=C/C(NC(=O)Nc1ccc(Cl)cc1)=C(N)c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is GYTIALTYCJZQPT-AJTZCLNQSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c23-15-2-4-16(5-3-15)26-22(31)29-19(12-24)20(25)21-27-17-6-1-14(11-18(17)28-21)13-30-7-9-32-10-8-30/h1-6,11-12,24H,7-10,13,25H2,(H,27,28)(H2,26,29,31)/b20-19?,24-12+.
What are the key properties of 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea?
1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 453.93 g/mol, XLogP of 3.15, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-imino-1-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]prop-1-en-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 173472347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).