benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate

C34H51N3O4 — CID 11103740

IUPACbenzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESO=C(NCCCN(CCCN1CCCCCCCCCCCC1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H51N3O4/c38-33(40-29-31-19-11-9-12-20-31)35-23-17-27-37(34(39)41-30-32-21-13-10-14-22-32)28-18-26-36-24-15-7-5-3-1-2-4-6-8-16-25-36/h9-14,19-22H,1-8,15-18,23-30H2,(H,35,38)
InChIKeyISHODENQJFKWCX-UHFFFAOYSA-N
MW565.80 g/mol
LogP7.55
Rot. Bonds12

About benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate

benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate (PubChem CID 11103740) has the molecular formula C34H51N3O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
PubChem CID11103740
Molecular FormulaC34H51N3O4
Molecular Weight565.80 g/mol
Exact Mass565.39
IUPAC Namebenzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESO=C(NCCCN(CCCN1CCCCCCCCCCCC1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H51N3O4/c38-33(40-29-31-19-11-9-12-20-31)35-23-17-27-37(34(39)41-30-32-21-13-10-14-22-32)28-18-26-36-24-15-7-5-3-1-2-4-6-8-16-25-36/h9-14,19-22H,1-8,15-18,23-30H2,(H,35,38)
InChIKeyISHODENQJFKWCX-UHFFFAOYSA-N
XLogP7.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 70962858
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 18647617
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate
CID 110721025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The IUPAC name of benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate (CID 11103740) is benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate is O=C(NCCCN(CCCN1CCCCCCCCCCCC1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
The InChIKey is ISHODENQJFKWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O4/c38-33(40-29-31-19-11-9-12-20-31)35-23-17-27-37(34(39)41-30-32-21-13-10-14-22-32)28-18-26-36-24-15-7-5-3-1-2-4-6-8-16-25-36/h9-14,19-22H,1-8,15-18,23-30H2,(H,35,38).
What are the key properties of benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate?
benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate has a molecular weight of 565.80 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 11103740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).