2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide

C24H41N7O3 — CID 90759613

IUPAC2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide
SMILESCC(C)CC(/N=C(\NC(N)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1
InChIInChI=1S/C24H41N7O3/c1-18(2)14-20(27-23(28-22(26)33)31-10-12-34-13-11-31)21(32)29-24(16-25)8-9-30(17-24)15-19-6-4-3-5-7-19/h18-20H,3-15,17H2,1-2H3,(H,29,32)(H3,26,27,28,33)
InChIKeyOYPZBRUSVYVTLR-UHFFFAOYSA-N
MW475.64 g/mol
LogP1.42
Rot. Bonds7

About 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide

2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide (PubChem CID 90759613) has the molecular formula C24H41N7O3 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide
PubChem CID90759613
Molecular FormulaC24H41N7O3
Molecular Weight475.64 g/mol
Exact Mass475.33
IUPAC Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide
SMILESCC(C)CC(/N=C(\NC(N)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1
InChIInChI=1S/C24H41N7O3/c1-18(2)14-20(27-23(28-22(26)33)31-10-12-34-13-11-31)21(32)29-24(16-25)8-9-30(17-24)15-19-6-4-3-5-7-19/h18-20H,3-15,17H2,1-2H3,(H,29,32)(H3,26,27,28,33)
InChIKeyOYPZBRUSVYVTLR-UHFFFAOYSA-N
XLogP1.42
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 51.42
H-Bond Donors ≤ 53
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

ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 9847848
N-[1-[[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 9867540
methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10115651
ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10116468
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10116597
ethyl N-[N'-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate
CID 10117393
2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10118069
2,2-dimethylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10118760
propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10163470
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[(diethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]propanamide
CID 10164169
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-cyclohexyl-1-oxobutan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10164881
methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10183185

Frequently Asked Questions

What is the IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide?
The IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide (CID 90759613) is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide.
What is the SMILES notation for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide?
The canonical SMILES for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide is CC(C)CC(/N=C(\NC(N)=O)N1CCOCC1)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1.
What is the InChIKey of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide?
The InChIKey is OYPZBRUSVYVTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O3/c1-18(2)14-20(27-23(28-22(26)33)31-10-12-34-13-11-31)21(32)29-24(16-25)8-9-30(17-24)15-19-6-4-3-5-7-19/h18-20H,3-15,17H2,1-2H3,(H,29,32)(H3,26,27,28,33).
What are the key properties of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide?
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide has a molecular weight of 475.64 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-4-methylpentanamide is sourced from PubChem (CID 90759613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).