(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride

C26H29Cl2NO2 — CID 3088877

IUPAC(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OCC(CCN1CCCCC1)c1cccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO2.ClH/c27-23-13-11-21(12-14-23)26(29)30-19-22(15-18-28-16-4-1-5-17-28)25-10-6-8-20-7-2-3-9-24(20)25;/h2-3,6-14,22H,1,4-5,15-19H2;1H
InChIKeyVYXQUQNXWICQMV-UHFFFAOYSA-N
MW458.43 g/mol
LogP6.73
Rot. Bonds7

About (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride

(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride (PubChem CID 3088877) has the molecular formula C26H29Cl2NO2 and a molecular weight of 458.43 g/mol. Its IUPAC name is (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride
PubChem CID3088877
Molecular FormulaC26H29Cl2NO2
Molecular Weight458.43 g/mol
Exact Mass457.16
IUPAC Name(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OCC(CCN1CCCCC1)c1cccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO2.ClH/c27-23-13-11-21(12-14-23)26(29)30-19-22(15-18-28-16-4-1-5-17-28)25-10-6-8-20-7-2-3-9-24(20)25;/h2-3,6-14,22H,1,4-5,15-19H2;1H
InChIKeyVYXQUQNXWICQMV-UHFFFAOYSA-N
XLogP6.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate
CID 21245878
[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride
CID 3088917
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
1-naphthalen-1-yl-2-piperidin-1-ylethanol;hydrochloride
CID 3047655
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
1-[2-[(E)-2-naphthalen-1-ylhex-4-enoxy]ethyl]piperidine
CID 6444474
(1S)-1-naphthalen-1-yl-2-piperidin-1-ylethanol
CID 117063130
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
ethyl 4-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]ethylsulfanyl]benzoate
CID 19922970
4-amino-3-naphthalen-1-yl-1-pyrrolidin-1-ylbutan-1-one
CID 82139040
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
2-[4-[2-[4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazin-1-yl]ethoxycarbonyl]phenyl]-2-naphthalen-1-ylacetic acid
CID 70509815

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride?
The IUPAC name of (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride (CID 3088877) is (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride?
The canonical SMILES for (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride is Cl.O=C(OCC(CCN1CCCCC1)c1cccc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride?
The InChIKey is VYXQUQNXWICQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2.ClH/c27-23-13-11-21(12-14-23)26(29)30-19-22(15-18-28-16-4-1-5-17-28)25-10-6-8-20-7-2-3-9-24(20)25;/h2-3,6-14,22H,1,4-5,15-19H2;1H.
What are the key properties of (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride?
(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride has a molecular weight of 458.43 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 3088877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).