4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

C21H30Cl2N4O — CID 11582651

IUPAC4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1
InChIInChI=1S/C21H30Cl2N4O/c22-19-6-5-18(12-20(19)23)24-21(28)27-10-8-25(9-11-27)14-17-2-1-7-26(15-17)13-16-3-4-16/h5-6,12,16-17H,1-4,7-11,13-15H2,(H,24,28)/t17-/m0/s1
InChIKeyAYGDAGGEXLYLEB-KRWDZBQOSA-N
MW425.40 g/mol
LogP4.26
Rot. Bonds5

About 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 11582651) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
PubChem CID11582651
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC Name4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1
InChIInChI=1S/C21H30Cl2N4O/c22-19-6-5-18(12-20(19)23)24-21(28)27-10-8-25(9-11-27)14-17-2-1-7-26(15-17)13-16-3-4-16/h5-6,12,16-17H,1-4,7-11,13-15H2,(H,24,28)/t17-/m0/s1
InChIKeyAYGDAGGEXLYLEB-KRWDZBQOSA-N
XLogP4.26
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (CID 11582651) is 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1.
What is the InChIKey of 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is AYGDAGGEXLYLEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30Cl2N4O/c22-19-6-5-18(12-20(19)23)24-21(28)27-10-8-25(9-11-27)14-17-2-1-7-26(15-17)13-16-3-4-16/h5-6,12,16-17H,1-4,7-11,13-15H2,(H,24,28)/t17-/m0/s1.
What are the key properties of 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11582651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).