cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate

C29H48N6O4 — CID 91431605

IUPACcyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
SMILESCCN(C(=NC(=O)OCC1CCCCC1)N1CCOCC1)C1CCCCC1C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C29H48N6O4/c1-3-35(25-12-8-7-11-24(25)26(36)32-29(22-30)13-15-33(2)16-14-29)27(34-17-19-38-20-18-34)31-28(37)39-21-23-9-5-4-6-10-23/h23-25H,3-21H2,1-2H3,(H,32,36)
InChIKeyJVAZSEITENLQIO-UHFFFAOYSA-N
MW544.74 g/mol
LogP3.38
Rot. Bonds6

About cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate

cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate (PubChem CID 91431605) has the molecular formula C29H48N6O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
PubChem CID91431605
Molecular FormulaC29H48N6O4
Molecular Weight544.74 g/mol
Exact Mass544.37
IUPAC Namecyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
SMILESCCN(C(=NC(=O)OCC1CCCCC1)N1CCOCC1)C1CCCCC1C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C29H48N6O4/c1-3-35(25-12-8-7-11-24(25)26(36)32-29(22-30)13-15-33(2)16-14-29)27(34-17-19-38-20-18-34)31-28(37)39-21-23-9-5-4-6-10-23/h23-25H,3-21H2,1-2H3,(H,32,36)
InChIKeyJVAZSEITENLQIO-UHFFFAOYSA-N
XLogP3.38
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

oxolan-3-ylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate
CID 90773404
2-methylpropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10300862
benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
CID 158138476
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 22091416
4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22566353
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate
CID 10118842
ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
CID 10277999
[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-(1-methylcyclohexyl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 58582104
N-[1-[[4-cyano-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 131724467
(1-methylpiperidin-4-yl)methyl (NZ)-N-(2-methyl-1-morpholin-4-ylpropylidene)carbamate
CID 142228112
cyclobutylmethyl (NZ)-N-(2-methyl-1-morpholin-4-ylprop-2-enylidene)carbamate
CID 142228095
[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 23589459

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
The IUPAC name of cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate (CID 91431605) is cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
The canonical SMILES for cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate is CCN(C(=NC(=O)OCC1CCCCC1)N1CCOCC1)C1CCCCC1C(=O)NC1(C#N)CCN(C)CC1.
What is the InChIKey of cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
The InChIKey is JVAZSEITENLQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N6O4/c1-3-35(25-12-8-7-11-24(25)26(36)32-29(22-30)13-15-33(2)16-14-29)27(34-17-19-38-20-18-34)31-28(37)39-21-23-9-5-4-6-10-23/h23-25H,3-21H2,1-2H3,(H,32,36).
What are the key properties of cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate?
cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate has a molecular weight of 544.74 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[[[2-[(4-cyano-1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-ethylamino]-morpholin-4-ylmethylidene]carbamate is sourced from PubChem (CID 91431605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).