(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide

C23H27N5O2 — CID 58842784

IUPAC(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)/C=C/c2ccoc2)(c2ccccc2)CC1
InChIInChI=1S/C23H27N5O2/c1-25-22(27-17-24)28-20-9-12-23(13-10-20,19-5-3-2-4-6-19)16-26-21(29)8-7-18-11-14-30-15-18/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,29)(H2,25,27,28)/b8-7+
InChIKeyFLTCCEGZNYEXDV-BQYQJAHWSA-N
MW405.50 g/mol
LogP2.94
Rot. Bonds6

About (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide

(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide (PubChem CID 58842784) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide
PubChem CID58842784
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)/C=C/c2ccoc2)(c2ccccc2)CC1
InChIInChI=1S/C23H27N5O2/c1-25-22(27-17-24)28-20-9-12-23(13-10-20,19-5-3-2-4-6-19)16-26-21(29)8-7-18-11-14-30-15-18/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,29)(H2,25,27,28)/b8-7+
InChIKeyFLTCCEGZNYEXDV-BQYQJAHWSA-N
XLogP2.94
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-(dimethylamino)acetamide
CID 58842423
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide
CID 58842686
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide
CID 58842444
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
CID 58842725
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine
CID 58842600
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 58842728
2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
CID 89353808
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-oxo-1,2-dihydroindazole-5-carboxamide
CID 58842547
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
CID 58842799
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine;N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,3-dihydro-1-benzofuran-5-carboxylic acid;methane
CID 162153256
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide (CID 58842784) is (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide is C/N=C(\NC#N)NC1CCC(CNC(=O)/C=C/c2ccoc2)(c2ccccc2)CC1.
What is the InChIKey of (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide?
The InChIKey is FLTCCEGZNYEXDV-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-25-22(27-17-24)28-20-9-12-23(13-10-20,19-5-3-2-4-6-19)16-26-21(29)8-7-18-11-14-30-15-18/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,29)(H2,25,27,28)/b8-7+.
What are the key properties of (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide?
(E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(furan-3-yl)prop-2-enamide is sourced from PubChem (CID 58842784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).