benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid

C24H38N2O3 — CID 22567909

IUPACbenzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C1CCC(OCCCCCCN2CCCC2)CC1
InChIInChI=1S/C24H38N2O3/c27-24(28)26(20-21-10-4-3-5-11-21)22-12-14-23(15-13-22)29-19-9-2-1-6-16-25-17-7-8-18-25/h3-5,10-11,22-23H,1-2,6-9,12-20H2,(H,27,28)
InChIKeyJSTWPWWKBBKKBR-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.15
Rot. Bonds11

About benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid

benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid (PubChem CID 22567909) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid
PubChem CID22567909
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Namebenzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C1CCC(OCCCCCCN2CCCC2)CC1
InChIInChI=1S/C24H38N2O3/c27-24(28)26(20-21-10-4-3-5-11-21)22-12-14-23(15-13-22)29-19-9-2-1-6-16-25-17-7-8-18-25/h3-5,10-11,22-23H,1-2,6-9,12-20H2,(H,27,28)
InChIKeyJSTWPWWKBBKKBR-UHFFFAOYSA-N
XLogP5.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid?
The IUPAC name of benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid (CID 22567909) is benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid.
What is the SMILES notation for benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid?
The canonical SMILES for benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid is O=C(O)N(Cc1ccccc1)C1CCC(OCCCCCCN2CCCC2)CC1.
What is the InChIKey of benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid?
The InChIKey is JSTWPWWKBBKKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c27-24(28)26(20-21-10-4-3-5-11-21)22-12-14-23(15-13-22)29-19-9-2-1-6-16-25-17-7-8-18-25/h3-5,10-11,22-23H,1-2,6-9,12-20H2,(H,27,28).
What are the key properties of benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid?
benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid has a molecular weight of 402.58 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid is sourced from PubChem (CID 22567909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).