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N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide

C22H30ClN5O2 — CID 171071455

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)C3CCC(N4CCCC4)NN3)CC2)cc1Cl
InChIInChI=1S/C22H30ClN5O2/c23-19-13-18(6-3-15(19)14-24)30-17-7-4-16(5-8-17)25-22(29)20-9-10-21(27-26-20)28-11-1-2-12-28/h3,6,13,16-17,20-21,26-27H,1-2,4-5,7-12H2,(H,25,29)
InChIKeyWWNAWSPPMMCVGG-UHFFFAOYSA-N
MW431.97 g/mol
LogP2.70
Rot. Bonds5

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide (PubChem CID 171071455) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide
PubChem CID171071455
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)C3CCC(N4CCCC4)NN3)CC2)cc1Cl
InChIInChI=1S/C22H30ClN5O2/c23-19-13-18(6-3-15(19)14-24)30-17-7-4-16(5-8-17)25-22(29)20-9-10-21(27-26-20)28-11-1-2-12-28/h3,6,13,16-17,20-21,26-27H,1-2,4-5,7-12H2,(H,25,29)
InChIKeyWWNAWSPPMMCVGG-UHFFFAOYSA-N
XLogP2.70
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide (CID 171071455) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)C3CCC(N4CCCC4)NN3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide?
The InChIKey is WWNAWSPPMMCVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c23-19-13-18(6-3-15(19)14-24)30-17-7-4-16(5-8-17)25-22(29)20-9-10-21(27-26-20)28-11-1-2-12-28/h3,6,13,16-17,20-21,26-27H,1-2,4-5,7-12H2,(H,25,29).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide has a molecular weight of 431.97 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-pyrrolidin-1-yldiazinane-3-carboxamide is sourced from PubChem (CID 171071455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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