benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate

C28H48N4O2 — CID 70962858

IUPACbenzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
SMILESCCCCCCCN(CCN1CCN(CCN2CCCCC2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H48N4O2/c1-2-3-4-5-12-17-32(28(33)34-26-27-13-8-6-9-14-27)25-24-31-22-20-30(21-23-31)19-18-29-15-10-7-11-16-29/h6,8-9,13-14H,2-5,7,10-12,15-26H2,1H3
InChIKeyRQIDGZLIPWECNQ-UHFFFAOYSA-N
MW472.72 g/mol
LogP4.70
Rot. Bonds14

About benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate

benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 70962858) has the molecular formula C28H48N4O2 and a molecular weight of 472.72 g/mol. Its IUPAC name is benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
PubChem CID70962858
Molecular FormulaC28H48N4O2
Molecular Weight472.72 g/mol
Exact Mass472.38
IUPAC Namebenzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
SMILESCCCCCCCN(CCN1CCN(CCN2CCCCC2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H48N4O2/c1-2-3-4-5-12-17-32(28(33)34-26-27-13-8-6-9-14-27)25-24-31-22-20-30(21-23-31)19-18-29-15-10-7-11-16-29/h6,8-9,13-14H,2-5,7,10-12,15-26H2,1H3
InChIKeyRQIDGZLIPWECNQ-UHFFFAOYSA-N
XLogP4.70
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.72
LogP ≤ 54.70
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

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N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)tetradecanamide
CID 42701804
N-[(E)-3-phenylprop-2-enyl]-N-(2-pyrrolidin-1-ylethyl)nonanamide
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N-[2-[hexyl(2-morpholin-4-ylethyl)amino]-2-oxoethyl]-2-phenylacetamide
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benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzene-1,3-diol;ethyl N,N-didecylcarbamate
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benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730

Frequently Asked Questions

What is the IUPAC name of benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate (CID 70962858) is benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate is CCCCCCCN(CCN1CCN(CCN2CCCCC2)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is RQIDGZLIPWECNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O2/c1-2-3-4-5-12-17-32(28(33)34-26-27-13-8-6-9-14-27)25-24-31-22-20-30(21-23-31)19-18-29-15-10-7-11-16-29/h6,8-9,13-14H,2-5,7,10-12,15-26H2,1H3.
What are the key properties of benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate?
benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 472.72 g/mol, XLogP of 4.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 70962858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).