2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide

C16H18ClN5O2 — CID 155218757

IUPAC2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide
SMILES[H]/N=C/N=C(\N)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C16H18ClN5O2/c17-14-7-13(4-1-10(14)8-18)24-12-5-2-11(3-6-12)22-16(23)15(20)21-9-19/h1,4,7,9,11-12H,2-3,5-6H2,(H,22,23)(H3,19,20,21)
InChIKeyHCDDGLMSJXKWBR-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.98
Rot. Bonds4

About 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide

2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide (PubChem CID 155218757) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide.

Molecular Properties

Compound Name2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide
PubChem CID155218757
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide
SMILES[H]/N=C/N=C(\N)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C16H18ClN5O2/c17-14-7-13(4-1-10(14)8-18)24-12-5-2-11(3-6-12)22-16(23)15(20)21-9-19/h1,4,7,9,11-12H,2-3,5-6H2,(H,22,23)(H3,19,20,21)
InChIKeyHCDDGLMSJXKWBR-UHFFFAOYSA-N
XLogP1.98
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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]-4-(2-hydroxyethyl)benzamide
CID 169195596
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
CID 134414170
6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide
CID 171071519
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 134413973
(1E,3Z,5Z,7Z)-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-cyclopentylcycloocta-1,3,5,7-tetraene-1-carboxamide
CID 171070401
N-[(1R,3S)-3-(3-chloro-4-cyanophenoxy)cyclopentyl]-4-methylbenzamide
CID 170390702
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-formylmorpholin-4-yl]pyridazine-3-carboxamide
CID 169195094

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide?
The IUPAC name of 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide (CID 155218757) is 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide.
What is the SMILES notation for 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide?
The canonical SMILES for 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide is [H]/N=C/N=C(\N)C(=O)NC1CCC(Oc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide?
The InChIKey is HCDDGLMSJXKWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c17-14-7-13(4-1-10(14)8-18)24-12-5-2-11(3-6-12)22-16(23)15(20)21-9-19/h1,4,7,9,11-12H,2-3,5-6H2,(H,22,23)(H3,19,20,21).
What are the key properties of 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide?
2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide has a molecular weight of 347.81 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide is sourced from PubChem (CID 155218757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).