N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

C21H37N7O3 — CID 91126486

IUPACN-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
SMILESCCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C21H37N7O3/c1-5-23-20(30)25-19(28-10-12-31-13-11-28)24-17(14-16(2)3)18(29)26-21(15-22)6-8-27(4)9-7-21/h16-17H,5-14H2,1-4H3,(H,26,29)(H2,23,24,25,30)
InChIKeyALNNBCPXSPOBHZ-UHFFFAOYSA-N
MW435.57 g/mol
LogP0.51
Rot. Bonds6

About N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (PubChem CID 91126486) has the molecular formula C21H37N7O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
PubChem CID91126486
Molecular FormulaC21H37N7O3
Molecular Weight435.57 g/mol
Exact Mass435.30
IUPAC NameN-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
SMILESCCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C21H37N7O3/c1-5-23-20(30)25-19(28-10-12-31-13-11-28)24-17(14-16(2)3)18(29)26-21(15-22)6-8-27(4)9-7-21/h16-17H,5-14H2,1-4H3,(H,26,29)(H2,23,24,25,30)
InChIKeyALNNBCPXSPOBHZ-UHFFFAOYSA-N
XLogP0.51
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 50.51
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'}

Analyze N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide with MolForge

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Related Compounds

(S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide
CID 168310315
Morpholine-4-carboxylic acid [1-(4-cyano-1-methyl-piperidin-4-ylcarbamoyl)-3,3-dimethyl-butyl]-amide
CID 9799980
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-[(4-cyano-1-propylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 9908592
methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10115651
methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10115776
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
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-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10118275
methyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10160211
propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10163470
ethyl N-[N-[(2S)-1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10163593

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (CID 91126486) is N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.
What is the SMILES notation for N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The canonical SMILES for N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is CCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.
What is the InChIKey of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
The InChIKey is ALNNBCPXSPOBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O3/c1-5-23-20(30)25-19(28-10-12-31-13-11-28)24-17(14-16(2)3)18(29)26-21(15-22)6-8-27(4)9-7-21/h16-17H,5-14H2,1-4H3,(H,26,29)(H2,23,24,25,30).
What are the key properties of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?
N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide has a molecular weight of 435.57 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is sourced from PubChem (CID 91126486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).