N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide

C26H26Cl2N4O — CID 145265376

IUPACN-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide
SMILES[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NC(C)=O)N1CCNCC1
InChIInChI=1S/C26H26Cl2N4O/c1-17(33)31-24-11-6-20(16-23(24)26(29)32-14-12-30-13-15-32)25(18-2-7-21(27)8-3-18)19-4-9-22(28)10-5-19/h2-11,16,25,29-30H,12-15H2,1H3,(H,31,33)/b29-26-
InChIKeyHOGFVEAUBOTLJO-WCTVFOPTSA-N
MW481.43 g/mol
LogP5.36
Rot. Bonds5

About N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide

N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide (PubChem CID 145265376) has the molecular formula C26H26Cl2N4O and a molecular weight of 481.43 g/mol. Its IUPAC name is N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide
PubChem CID145265376
Molecular FormulaC26H26Cl2N4O
Molecular Weight481.43 g/mol
Exact Mass480.15
IUPAC NameN-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide
SMILES[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NC(C)=O)N1CCNCC1
InChIInChI=1S/C26H26Cl2N4O/c1-17(33)31-24-11-6-20(16-23(24)26(29)32-14-12-30-13-15-32)25(18-2-7-21(27)8-3-18)19-4-9-22(28)10-5-19/h2-11,16,25,29-30H,12-15H2,1H3,(H,31,33)/b29-26-
InChIKeyHOGFVEAUBOTLJO-WCTVFOPTSA-N
XLogP5.36
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-((6-(Bis(4-chlorophenyl)methyl)-2-oxo-1,2-dihydroquinolin-4-yl)amino)piperidine-1-carboximidamide
CID 118323955
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
CID 145032452
2-[4-[Bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol
CID 145265372
N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane
CID 145265375
N-(1-benzylpiperidin-4-yl)-N-[2-(3-chloro-4-fluoroanilino)benzenecarboximidoyl]propanamide
CID 145383610
6-[(S)-amino-(4-chlorophenyl)-(3-methyl-4,5-dihydroimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
CID 164672387
3-((4-chlorobenzyl)amino)-1-(2,4-dimethylphenyl)pyrazin-2(1H)-one
CID 16956670
N-[2,3-bis(4-chlorophenyl)butyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 69147346
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 70087282
2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 70277918
2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide
CID 70278184
2-[3-carbamimidoyl-N-[(4-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide
CID 70279795

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide?
The IUPAC name of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide (CID 145265376) is N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide?
The canonical SMILES for N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide is [H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NC(C)=O)N1CCNCC1.
What is the InChIKey of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide?
The InChIKey is HOGFVEAUBOTLJO-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H26Cl2N4O/c1-17(33)31-24-11-6-20(16-23(24)26(29)32-14-12-30-13-15-32)25(18-2-7-21(27)8-3-18)19-4-9-22(28)10-5-19/h2-11,16,25,29-30H,12-15H2,1H3,(H,31,33)/b29-26-.
What are the key properties of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide?
N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide has a molecular weight of 481.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide is sourced from PubChem (CID 145265376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).