N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide

C24H35N3O4 — CID 123137607

IUPACN-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide
SMILESCC1CC(NC(=O)C2(O)CC2)CCC1CCN1CCN(c2cccc3c2OCO3)CC1
InChIInChI=1S/C24H35N3O4/c1-17-15-19(25-23(28)24(29)8-9-24)6-5-18(17)7-10-26-11-13-27(14-12-26)20-3-2-4-21-22(20)31-16-30-21/h2-4,17-19,29H,5-16H2,1H3,(H,25,28)
InChIKeyYFJYTLXISCKHEN-UHFFFAOYSA-N
MW429.56 g/mol
LogP2.37
Rot. Bonds6

About N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide

N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide (PubChem CID 123137607) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide
PubChem CID123137607
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC NameN-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide
SMILESCC1CC(NC(=O)C2(O)CC2)CCC1CCN1CCN(c2cccc3c2OCO3)CC1
InChIInChI=1S/C24H35N3O4/c1-17-15-19(25-23(28)24(29)8-9-24)6-5-18(17)7-10-26-11-13-27(14-12-26)20-3-2-4-21-22(20)31-16-30-21/h2-4,17-19,29H,5-16H2,1H3,(H,25,28)
InChIKeyYFJYTLXISCKHEN-UHFFFAOYSA-N
XLogP2.37
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide (CID 123137607) is N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide is CC1CC(NC(=O)C2(O)CC2)CCC1CCN1CCN(c2cccc3c2OCO3)CC1.
What is the InChIKey of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
The InChIKey is YFJYTLXISCKHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-17-15-19(25-23(28)24(29)8-9-24)6-5-18(17)7-10-26-11-13-27(14-12-26)20-3-2-4-21-22(20)31-16-30-21/h2-4,17-19,29H,5-16H2,1H3,(H,25,28).
What are the key properties of N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]ethyl]-3-methylcyclohexyl]-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 123137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).