2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine

C18H28ClN3O — CID 20770619

IUPAC2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCCN1CCN(c2ccc(OCCC)cc2)CC1
InChIInChI=1S/C18H28ClN3O/c1-3-14-23-18-6-4-17(5-7-18)22-12-10-21(11-13-22)9-8-20-15-16(2)19/h4-7,20H,2-3,8-15H2,1H3
InChIKeyRBMBDLUEOSAOKT-UHFFFAOYSA-N
MW337.90 g/mol
LogP2.94
Rot. Bonds9

About 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine

2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine (PubChem CID 20770619) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine
PubChem CID20770619
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCCN1CCN(c2ccc(OCCC)cc2)CC1
InChIInChI=1S/C18H28ClN3O/c1-3-14-23-18-6-4-17(5-7-18)22-12-10-21(11-13-22)9-8-20-15-16(2)19/h4-7,20H,2-3,8-15H2,1H3
InChIKeyRBMBDLUEOSAOKT-UHFFFAOYSA-N
XLogP2.94
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanamine
CID 23540146
2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine
CID 20770582
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propoxyaniline
CID 82888943
tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 167614379
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
2-[4-[2-(4-propoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 86976676
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylethanamine
CID 43135360
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
N-(2-morpholin-4-ylethyl)-4-propoxybenzamide chloride
CID 53352023

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine (CID 20770619) is 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine is C=C(Cl)CNCCN1CCN(c2ccc(OCCC)cc2)CC1.
What is the InChIKey of 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine?
The InChIKey is RBMBDLUEOSAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-3-14-23-18-6-4-17(5-7-18)22-12-10-21(11-13-22)9-8-20-15-16(2)19/h4-7,20H,2-3,8-15H2,1H3.
What are the key properties of 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine?
2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine has a molecular weight of 337.90 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 20770619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).