N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride

C27H46Cl2N3O3- — CID 20980710

IUPACN-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCCCOc1ccccc1N(C(=O)[O-])C(CCN1CCCCC1)N1CCCCC1.Cl.Cl
InChIInChI=1S/C27H45N3O3.2ClH/c1-2-3-4-5-14-23-33-25-16-9-8-15-24(25)30(27(31)32)26(29-20-12-7-13-21-29)17-22-28-18-10-6-11-19-28;;/h8-9,15-16,26H,2-7,10-14,17-23H2,1H3,(H,31,32);2*1H/p-1
InChIKeyWFEAFQYMCCSPTD-UHFFFAOYSA-M
MW531.59 g/mol
LogP5.72
Rot. Bonds13

About N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride

N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride (PubChem CID 20980710) has the molecular formula C27H46Cl2N3O3- and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride.

Molecular Properties

Compound NameN-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride
PubChem CID20980710
Molecular FormulaC27H46Cl2N3O3-
Molecular Weight531.59 g/mol
Exact Mass530.29
IUPAC NameN-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride
SMILESCCCCCCCOc1ccccc1N(C(=O)[O-])C(CCN1CCCCC1)N1CCCCC1.Cl.Cl
InChIInChI=1S/C27H45N3O3.2ClH/c1-2-3-4-5-14-23-33-25-16-9-8-15-24(25)30(27(31)32)26(29-20-12-7-13-21-29)17-22-28-18-10-6-11-19-28;;/h8-9,15-16,26H,2-7,10-14,17-23H2,1H3,(H,31,32);2*1H/p-1
InChIKeyWFEAFQYMCCSPTD-UHFFFAOYSA-M
XLogP5.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-oxidocarbamate
CID 21153695
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-propylcarbamate
CID 10094826
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
1-[4-(2-propan-2-ylphenoxy)butyl]piperidine;hydrochloride
CID 2865485
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
1-[2-(2-octylphenoxy)ethyl]piperidine chloride
CID 21228798
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116

Frequently Asked Questions

What is the IUPAC name of N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride?
The IUPAC name of N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride (CID 20980710) is N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride.
What is the SMILES notation for N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride?
The canonical SMILES for N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride is CCCCCCCOc1ccccc1N(C(=O)[O-])C(CCN1CCCCC1)N1CCCCC1.Cl.Cl.
What is the InChIKey of N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride?
The InChIKey is WFEAFQYMCCSPTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45N3O3.2ClH/c1-2-3-4-5-14-23-33-25-16-9-8-15-24(25)30(27(31)32)26(29-20-12-7-13-21-29)17-22-28-18-10-6-11-19-28;;/h8-9,15-16,26H,2-7,10-14,17-23H2,1H3,(H,31,32);2*1H/p-1.
What are the key properties of N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride?
N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride has a molecular weight of 531.59 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-di(piperidin-1-yl)propyl]-N-(2-heptoxyphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 20980710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).