tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate

C24H33BrClN3O2 — CID 142177311

IUPACtert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESC=C(Br)c1cc(Cl)ccc1C(N(/C=C\C)/C=C\C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33BrClN3O2/c1-7-11-27(12-8-2)22(20-10-9-19(26)17-21(20)18(3)25)28-13-15-29(16-14-28)23(30)31-24(4,5)6/h7-12,17,22H,3,13-16H2,1-2,4-6H3/b11-7-,12-8-
InChIKeyWUGQXCBQJNKTRQ-OXAWKVHCSA-N
MW510.90 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 142177311) has the molecular formula C24H33BrClN3O2 and a molecular weight of 510.90 g/mol. Its IUPAC name is tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
PubChem CID142177311
Molecular FormulaC24H33BrClN3O2
Molecular Weight510.90 g/mol
Exact Mass509.14
IUPAC Nametert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESC=C(Br)c1cc(Cl)ccc1C(N(/C=C\C)/C=C\C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33BrClN3O2/c1-7-11-27(12-8-2)22(20-10-9-19(26)17-21(20)18(3)25)28-13-15-29(16-14-28)23(30)31-24(4,5)6/h7-12,17,22H,3,13-16H2,1-2,4-6H3/b11-7-,12-8-
InChIKeyWUGQXCBQJNKTRQ-OXAWKVHCSA-N
XLogP6.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
CID 142119678
tert-butyl 4-[(3Z,5Z)-6-amino-1-[4-chloro-2-(3-methoxyprop-1-en-2-yl)phenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
CID 142177485
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
CID 142119200
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate (CID 142177311) is tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate is C=C(Br)c1cc(Cl)ccc1C(N(/C=C\C)/C=C\C)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is WUGQXCBQJNKTRQ-OXAWKVHCSA-N. The full InChI is InChI=1S/C24H33BrClN3O2/c1-7-11-27(12-8-2)22(20-10-9-19(26)17-21(20)18(3)25)28-13-15-29(16-14-28)23(30)31-24(4,5)6/h7-12,17,22H,3,13-16H2,1-2,4-6H3/b11-7-,12-8-.
What are the key properties of tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 510.90 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142177311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).