N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide

C25H32N4O3 — CID 166183005

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)NCC2CCCN(C(=O)NCC3OCCc4ccccc43)C2)cc1
InChIInChI=1S/C25H32N4O3/c1-18-8-10-21(11-9-18)28-24(30)26-15-19-5-4-13-29(17-19)25(31)27-16-23-22-7-3-2-6-20(22)12-14-32-23/h2-3,6-11,19,23H,4-5,12-17H2,1H3,(H,27,31)(H2,26,28,30)
InChIKeyUSDICRYGMOWDFV-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.85
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide (PubChem CID 166183005) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
PubChem CID166183005
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)NCC2CCCN(C(=O)NCC3OCCc4ccccc43)C2)cc1
InChIInChI=1S/C25H32N4O3/c1-18-8-10-21(11-9-18)28-24(30)26-15-19-5-4-13-29(17-19)25(31)27-16-23-22-7-3-2-6-20(22)12-14-32-23/h2-3,6-11,19,23H,4-5,12-17H2,1H3,(H,27,31)(H2,26,28,30)
InChIKeyUSDICRYGMOWDFV-UHFFFAOYSA-N
XLogP3.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166207325
3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 166183031
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
1-[[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 51134750
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119310819
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
CID 72878846
1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 52871794
1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119761762
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide (CID 166183005) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide is Cc1ccc(NC(=O)NCC2CCCN(C(=O)NCC3OCCc4ccccc43)C2)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide?
The InChIKey is USDICRYGMOWDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-18-8-10-21(11-9-18)28-24(30)26-15-19-5-4-13-29(17-19)25(31)27-16-23-22-7-3-2-6-20(22)12-14-32-23/h2-3,6-11,19,23H,4-5,12-17H2,1H3,(H,27,31)(H2,26,28,30).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 166183005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).