N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide

C26H40N6O2 — CID 91614637

IUPACN-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)NCC)c2ccccc2)CC1
InChIInChI=1S/C26H40N6O2/c1-6-15-32-16-13-26(19-27,14-17-32)31-23(33)21(18-25(3,4)5)29-22(30-24(34)28-7-2)20-11-9-8-10-12-20/h8-12,21H,6-7,13-18H2,1-5H3,(H,31,33)(H2,28,29,30,34)
InChIKeyWMYHKFONHTZTMI-UHFFFAOYSA-N
MW468.65 g/mol
LogP3.44
Rot. Bonds8

About N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide

N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide (PubChem CID 91614637) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide
PubChem CID91614637
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC NameN-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)NCC)c2ccccc2)CC1
InChIInChI=1S/C26H40N6O2/c1-6-15-32-16-13-26(19-27,14-17-32)31-23(33)21(18-25(3,4)5)29-22(30-24(34)28-7-2)20-11-9-8-10-12-20/h8-12,21H,6-7,13-18H2,1-5H3,(H,31,33)(H2,28,29,30,34)
InChIKeyWMYHKFONHTZTMI-UHFFFAOYSA-N
XLogP3.44
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide
CID 91242483
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
CID 90852865
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
CID 91282381
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
CID 22674362
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
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide
CID 135542993
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 10116950
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
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(5,6-difluoro-3-oxoisoindol-1-ylidene)amino]-4,4-dimethylpentanamide;molecular hydrogen
CID 158031134
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
ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10165793

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide?
The IUPAC name of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide (CID 91614637) is N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide?
The canonical SMILES for N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide is CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)NCC)c2ccccc2)CC1.
What is the InChIKey of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide?
The InChIKey is WMYHKFONHTZTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O2/c1-6-15-32-16-13-26(19-27,14-17-32)31-23(33)21(18-25(3,4)5)29-22(30-24(34)28-7-2)20-11-9-8-10-12-20/h8-12,21H,6-7,13-18H2,1-5H3,(H,31,33)(H2,28,29,30,34).
What are the key properties of N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide?
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide has a molecular weight of 468.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 91614637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).