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

C22H30ClN5O2 — CID 171071455

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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Related Compounds

6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide
CID 171071519
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
CID 155212972
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
6-[4-[3-[4-butan-2-yl-5-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-7-en-7-yl]-2,3,4,5-tetrahydropyridin-2-yl]propyl]azepan-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]diazinane-3-carboxamide
CID 171071258
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-(2-hydroxyethyl)benzamide
CID 169195596
(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide
CID 171070401
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[2-[[6-[(9S)-3,4,5,13-tetramethyl-9-(1,3-oxazolidin-2-ylmethyl)-3λ4-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]tridec-3-en-7-yl]piperidin-3-yl]methyl]-6-azaspiro[3.5]nonan-6-yl]diazinane-3-carboxamide
CID 171071330
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carboxamide
CID 155219015
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide
CID 155218757
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 134413973

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).