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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Related Compounds

[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid
CID 22567757
benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
CID 69198204
N-(3-cyclohexyloxypropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 55473682
benzyl-[(1R,2R)-2-(piperidin-1-ylmethyl)cyclohexyl]carbamic acid
CID 86616309
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
2-(2-aminoethoxy)-N-benzyl-N-cyclopropylacetamide
CID 79473802
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
CID 174208820
1-cyclopropyl-2-[4-(dibenzylamino)cyclohexyl]oxyethanone
CID 139369144

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).