2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide

C26H35ClN6O2 — CID 91416412

IUPAC2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide
SMILESCN1CCCN(C2CCN(NC(=O)C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C26H35ClN6O2/c1-31-14-5-15-32(19-18-31)23-12-16-33(17-13-23)30-25(34)24(20-6-3-2-4-7-20)29-26(35)28-22-10-8-21(27)9-11-22/h2-4,6-11,23-24H,5,12-19H2,1H3,(H,30,34)(H2,28,29,35)
InChIKeyIKRJXZJJLIKSBO-UHFFFAOYSA-N
MW499.06 g/mol
LogP3.34
Rot. Bonds6

About 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide (PubChem CID 91416412) has the molecular formula C26H35ClN6O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide
PubChem CID91416412
Molecular FormulaC26H35ClN6O2
Molecular Weight499.06 g/mol
Exact Mass498.25
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide
SMILESCN1CCCN(C2CCN(NC(=O)C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C26H35ClN6O2/c1-31-14-5-15-32(19-18-31)23-12-16-33(17-13-23)30-25(34)24(20-6-3-2-4-7-20)29-26(35)28-22-10-8-21(27)9-11-22/h2-4,6-11,23-24H,5,12-19H2,1H3,(H,30,34)(H2,28,29,35)
InChIKeyIKRJXZJJLIKSBO-UHFFFAOYSA-N
XLogP3.34
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide (CID 91416412) is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide is CN1CCCN(C2CCN(NC(=O)C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide?
The InChIKey is IKRJXZJJLIKSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O2/c1-31-14-5-15-32(19-18-31)23-12-16-33(17-13-23)30-25(34)24(20-6-3-2-4-7-20)29-26(35)28-22-10-8-21(27)9-11-22/h2-4,6-11,23-24H,5,12-19H2,1H3,(H,30,34)(H2,28,29,35).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide?
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide has a molecular weight of 499.06 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 91416412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).