(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C23H27ClN2O2 — CID 8545468

IUPAC(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C23H27ClN2O2/c24-21-8-9-22-19(13-21)12-20(16-28-22)23(27)25-14-17-4-6-18(7-5-17)15-26-10-2-1-3-11-26/h4-9,13,20H,1-3,10-12,14-16H2,(H,25,27)/t20-/m0/s1
InChIKeyIBUBLNUFFCTPHV-FQEVSTJZSA-N
MW398.93 g/mol
LogP4.19
Rot. Bonds5

About (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 8545468) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID8545468
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C23H27ClN2O2/c24-21-8-9-22-19(13-21)12-20(16-28-22)23(27)25-14-17-4-6-18(7-5-17)15-26-10-2-1-3-11-26/h4-9,13,20H,1-3,10-12,14-16H2,(H,25,27)/t20-/m0/s1
InChIKeyIBUBLNUFFCTPHV-FQEVSTJZSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8533007
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
6-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42897099
6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86897008
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
(3R)-6-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51940426
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 8545468) is (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is IBUBLNUFFCTPHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c24-21-8-9-22-19(13-21)12-20(16-28-22)23(27)25-14-17-4-6-18(7-5-17)15-26-10-2-1-3-11-26/h4-9,13,20H,1-3,10-12,14-16H2,(H,25,27)/t20-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 398.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 8545468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).