N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide

C19H24N4O — CID 76879068

IUPACN,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(C=CC(=O)N(CC#N)CC#N)c(C)n1C1CCCCC1
InChIInChI=1S/C19H24N4O/c1-15-14-17(8-9-19(24)22(12-10-20)13-11-21)16(2)23(15)18-6-4-3-5-7-18/h8-9,14,18H,3-7,12-13H2,1-2H3
InChIKeyYBJFGMLZZIOZRM-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.50
Rot. Bonds5

About N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide

N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide (PubChem CID 76879068) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
PubChem CID76879068
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC NameN,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(C=CC(=O)N(CC#N)CC#N)c(C)n1C1CCCCC1
InChIInChI=1S/C19H24N4O/c1-15-14-17(8-9-19(24)22(12-10-20)13-11-21)16(2)23(15)18-6-4-3-5-7-18/h8-9,14,18H,3-7,12-13H2,1-2H3
InChIKeyYBJFGMLZZIOZRM-UHFFFAOYSA-N
XLogP3.50
TPSA72.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 51866191
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305543
3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877958
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
CID 55978028
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732836

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide (CID 76879068) is N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide is Cc1cc(C=CC(=O)N(CC#N)CC#N)c(C)n1C1CCCCC1.
What is the InChIKey of N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
The InChIKey is YBJFGMLZZIOZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-15-14-17(8-9-19(24)22(12-10-20)13-11-21)16(2)23(15)18-6-4-3-5-7-18/h8-9,14,18H,3-7,12-13H2,1-2H3.
What are the key properties of N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide has a molecular weight of 324.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 76879068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).