N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide

C24H29N5O3 — CID 23600873

IUPACN-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N/CCO)NC#N)CC1
InChIInChI=1S/C24H29N5O3/c1-32-21-10-6-5-9-20(21)22(31)27-17-24(19-7-3-2-4-8-19)11-14-29(15-12-24)23(28-18-25)26-13-16-30/h2-10,30H,11-17H2,1H3,(H,26,28)(H,27,31)
InChIKeyCAWPWFUQXCGLHI-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.88
Rot. Bonds7

About N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide

N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 23600873) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID23600873
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N/CCO)NC#N)CC1
InChIInChI=1S/C24H29N5O3/c1-32-21-10-6-5-9-20(21)22(31)27-17-24(19-7-3-2-4-8-19)11-14-29(15-12-24)23(28-18-25)26-13-16-30/h2-10,30H,11-17H2,1H3,(H,26,28)(H,27,31)
InChIKeyCAWPWFUQXCGLHI-UHFFFAOYSA-N
XLogP1.88
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
CID 23600893
N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600905
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 87449100
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842288
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452
tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate
CID 89148824
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622

Frequently Asked Questions

What is the IUPAC name of N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide (CID 23600873) is N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N/CCO)NC#N)CC1.
What is the InChIKey of N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is CAWPWFUQXCGLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-32-21-10-6-5-9-20(21)22(31)27-17-24(19-7-3-2-4-8-19)11-14-29(15-12-24)23(28-18-25)26-13-16-30/h2-10,30H,11-17H2,1H3,(H,26,28)(H,27,31).
What are the key properties of N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 435.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 23600873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).