N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide

C27H36N6O2 — CID 176700036

IUPACN,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide
SMILESCC1CCC(CN2CCC(Oc3cccc(-c4onc5ccc(C(=NN)NN)cc45)c3)CC2)CC1
InChIInChI=1S/C27H36N6O2/c1-18-5-7-19(8-6-18)17-33-13-11-22(12-14-33)34-23-4-2-3-20(15-23)26-24-16-21(27(30-28)31-29)9-10-25(24)32-35-26/h2-4,9-10,15-16,18-19,22H,5-8,11-14,17,28-29H2,1H3,(H,30,31)
InChIKeyHTZAOEXVIKUCRB-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.25
Rot. Bonds6

About N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide

N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide (PubChem CID 176700036) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide
PubChem CID176700036
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC NameN,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide
SMILESCC1CCC(CN2CCC(Oc3cccc(-c4onc5ccc(C(=NN)NN)cc45)c3)CC2)CC1
InChIInChI=1S/C27H36N6O2/c1-18-5-7-19(8-6-18)17-33-13-11-22(12-14-33)34-23-4-2-3-20(15-23)26-24-16-21(27(30-28)31-29)9-10-25(24)32-35-26/h2-4,9-10,15-16,18-19,22H,5-8,11-14,17,28-29H2,1H3,(H,30,31)
InChIKeyHTZAOEXVIKUCRB-UHFFFAOYSA-N
XLogP4.25
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
CID 169143762
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide
CID 169143904
N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
CID 169143894
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
CID 176700094
2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
CID 176700119
4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal
CID 176700063
N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine
CID 176700130
4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine
CID 176700062
1-fluoro-3-(4-methylcyclohexyl)oxybenzene
CID 64764366
1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 176699984
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
3-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42216218

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
The IUPAC name of N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide (CID 176700036) is N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
The canonical SMILES for N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide is CC1CCC(CN2CCC(Oc3cccc(-c4onc5ccc(C(=NN)NN)cc45)c3)CC2)CC1.
What is the InChIKey of N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
The InChIKey is HTZAOEXVIKUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-18-5-7-19(8-6-18)17-33-13-11-22(12-14-33)34-23-4-2-3-20(15-23)26-24-16-21(27(30-28)31-29)9-10-25(24)32-35-26/h2-4,9-10,15-16,18-19,22H,5-8,11-14,17,28-29H2,1H3,(H,30,31).
What are the key properties of N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide has a molecular weight of 476.63 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide is sourced from PubChem (CID 176700036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).