N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide

C22H25Cl2N5O2 — CID 122193183

IUPACN-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)C2CCCCN2c2ccccc2)cc1Cl
InChIInChI=1S/C22H25Cl2N5O2/c1-14(30)27-20-17(23)11-15(12-18(20)24)13-26-22(25)28-21(31)19-9-5-6-10-29(19)16-7-3-2-4-8-16/h2-4,7-8,11-12,19H,5-6,9-10,13H2,1H3,(H,27,30)(H3,25,26,28,31)
InChIKeyHRNVXNSOTQUOOB-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.94
Rot. Bonds5

About N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide

N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide (PubChem CID 122193183) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide
PubChem CID122193183
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC NameN-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)C2CCCCN2c2ccccc2)cc1Cl
InChIInChI=1S/C22H25Cl2N5O2/c1-14(30)27-20-17(23)11-15(12-18(20)24)13-26-22(25)28-21(31)19-9-5-6-10-29(19)16-7-3-2-4-8-16/h2-4,7-8,11-12,19H,5-6,9-10,13H2,1H3,(H,27,30)(H3,25,26,28,31)
InChIKeyHRNVXNSOTQUOOB-UHFFFAOYSA-N
XLogP3.94
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide?
The IUPAC name of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide (CID 122193183) is N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide.
What is the SMILES notation for N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide?
The canonical SMILES for N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide is CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)C2CCCCN2c2ccccc2)cc1Cl.
What is the InChIKey of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide?
The InChIKey is HRNVXNSOTQUOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2/c1-14(30)27-20-17(23)11-15(12-18(20)24)13-26-22(25)28-21(31)19-9-5-6-10-29(19)16-7-3-2-4-8-16/h2-4,7-8,11-12,19H,5-6,9-10,13H2,1H3,(H,27,30)(H3,25,26,28,31).
What are the key properties of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide?
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide has a molecular weight of 462.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpiperidine-2-carboxamide is sourced from PubChem (CID 122193183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).