2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide

C22H39N7O3 — CID 90852865

IUPAC2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(N)=O)N2CCOCC2)CC1
InChIInChI=1S/C22H39N7O3/c1-5-8-28-9-6-22(16-23,7-10-28)27-18(30)17(15-21(2,3)4)25-20(26-19(24)31)29-11-13-32-14-12-29/h17H,5-15H2,1-4H3,(H,27,30)(H3,24,25,26,31)
InChIKeyUPBWYIYHQFCSQQ-UHFFFAOYSA-N
MW449.60 g/mol
LogP1.03
Rot. Bonds6

About 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide

2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide (PubChem CID 90852865) has the molecular formula C22H39N7O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide.

Molecular Properties

Compound Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
PubChem CID90852865
Molecular FormulaC22H39N7O3
Molecular Weight449.60 g/mol
Exact Mass449.31
IUPAC Name2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(N)=O)N2CCOCC2)CC1
InChIInChI=1S/C22H39N7O3/c1-5-8-28-9-6-22(16-23,7-10-28)27-18(30)17(15-21(2,3)4)25-20(26-19(24)31)29-11-13-32-14-12-29/h17H,5-15H2,1-4H3,(H,27,30)(H3,24,25,26,31)
InChIKeyUPBWYIYHQFCSQQ-UHFFFAOYSA-N
XLogP1.03
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 51.03
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

N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide
CID 22260487
N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide
CID 91242483
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 10116950
2-morpholin-4-ylethyl N-[N-[1-[(1-cyanocyclopropyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 20825350
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
CID 91282381
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 22091416
2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 20825346
N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22260467
ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10186586
N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 91489395
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
CID 91429548
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 59913371

Frequently Asked Questions

What is the IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide?
The IUPAC name of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide (CID 90852865) is 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide.
What is the SMILES notation for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide?
The canonical SMILES for 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide is CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(N)=O)N2CCOCC2)CC1.
What is the InChIKey of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide?
The InChIKey is UPBWYIYHQFCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O3/c1-5-8-28-9-6-22(16-23,7-10-28)27-18(30)17(15-21(2,3)4)25-20(26-19(24)31)29-11-13-32-14-12-29/h17H,5-15H2,1-4H3,(H,27,30)(H3,24,25,26,31).
What are the key properties of 2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide?
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide has a molecular weight of 449.60 g/mol, XLogP of 1.03, 6 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-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide is sourced from PubChem (CID 90852865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).