3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate

C22H42N4O4 — CID 156847303

IUPAC3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)OCCCN1CCCC1)OCCCN1CCCC1
InChIInChI=1S/C22H42N4O4/c27-21(29-19-9-17-25-13-5-6-14-25)23-11-3-1-2-4-12-24-22(28)30-20-10-18-26-15-7-8-16-26/h1-20H2,(H,23,27)(H,24,28)
InChIKeyONUFZRHFGSUYOA-UHFFFAOYSA-N
MW426.60 g/mol
LogP2.97
Rot. Bonds15

About 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate

3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate (PubChem CID 156847303) has the molecular formula C22H42N4O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
PubChem CID156847303
Molecular FormulaC22H42N4O4
Molecular Weight426.60 g/mol
Exact Mass426.32
IUPAC Name3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)OCCCN1CCCC1)OCCCN1CCCC1
InChIInChI=1S/C22H42N4O4/c27-21(29-19-9-17-25-13-5-6-14-25)23-11-3-1-2-4-12-24-22(28)30-20-10-18-26-15-7-8-16-26/h1-20H2,(H,23,27)(H,24,28)
InChIKeyONUFZRHFGSUYOA-UHFFFAOYSA-N
XLogP2.97
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-ylpropyl N-[6-(3-piperidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847315
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
2-(2-aminoethoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 79464083
N-[5-(azepan-1-yl)pentyl]acetamide
CID 110441166
3-piperidin-1-ylpropyl hydrogen carbonate
CID 23210465
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
CID 18789458
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate (CID 156847303) is 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate is O=C(NCCCCCCNC(=O)OCCCN1CCCC1)OCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate?
The InChIKey is ONUFZRHFGSUYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O4/c27-21(29-19-9-17-25-13-5-6-14-25)23-11-3-1-2-4-12-24-22(28)30-20-10-18-26-15-7-8-16-26/h1-20H2,(H,23,27)(H,24,28).
What are the key properties of 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate?
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate has a molecular weight of 426.60 g/mol, XLogP of 2.97, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate is sourced from PubChem (CID 156847303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).