tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate

C24H33BrClN3O2 — CID 142119678

IUPACtert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
SMILESC=C(Br)c1cc(Cl)ccc1C(C/C(C)=C\C=C/N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33BrClN3O2/c1-17(7-6-10-27)15-22(20-9-8-19(26)16-21(20)18(2)25)28-11-13-29(14-12-28)23(30)31-24(3,4)5/h6-10,16,22H,2,11-15,27H2,1,3-5H3/b10-6-,17-7-
InChIKeyUZQBXDDVBRVFFU-WEGWPOSGSA-N
MW510.90 g/mol
LogP6.11
Rot. Bonds6

About tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate

tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate (PubChem CID 142119678) has the molecular formula C24H33BrClN3O2 and a molecular weight of 510.90 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
PubChem CID142119678
Molecular FormulaC24H33BrClN3O2
Molecular Weight510.90 g/mol
Exact Mass509.14
IUPAC Nametert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate
SMILESC=C(Br)c1cc(Cl)ccc1C(C/C(C)=C\C=C/N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33BrClN3O2/c1-17(7-6-10-27)15-22(20-9-8-19(26)16-21(20)18(2)25)28-11-13-29(14-12-28)23(30)31-24(3,4)5/h6-10,16,22H,2,11-15,27H2,1,3-5H3/b10-6-,17-7-
InChIKeyUZQBXDDVBRVFFU-WEGWPOSGSA-N
XLogP6.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[bis[(Z)-prop-1-enyl]amino]-[2-(1-bromoethenyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 142177311
2-[2-[(3Z,5E)-6-amino-5-bromo-3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]hexa-3,5-dienyl]phenyl]prop-2-enoic acid
CID 142252074
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
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CID 110312073
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CID 28703969
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CID 58786608
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate (CID 142119678) is tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate is C=C(Br)c1cc(Cl)ccc1C(C/C(C)=C\C=C/N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?
The InChIKey is UZQBXDDVBRVFFU-WEGWPOSGSA-N. The full InChI is InChI=1S/C24H33BrClN3O2/c1-17(7-6-10-27)15-22(20-9-8-19(26)16-21(20)18(2)25)28-11-13-29(14-12-28)23(30)31-24(3,4)5/h6-10,16,22H,2,11-15,27H2,1,3-5H3/b10-6-,17-7-.
What are the key properties of tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate?
tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate has a molecular weight of 510.90 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z,5Z)-6-amino-1-[2-(1-bromoethenyl)-4-chlorophenyl]-3-methylhexa-3,5-dienyl]piperazine-1-carboxylate is sourced from PubChem (CID 142119678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).