tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate

C27H35Cl2N3O2 — CID 164619305

IUPACtert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN[C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-27(2,3)34-26(33)32-16-14-31(15-17-32)13-12-30-25-11-9-20(21-6-4-5-7-22(21)25)19-8-10-23(28)24(29)18-19/h4-8,10,18,20,25,30H,9,11-17H2,1-3H3/t20-,25+/m0/s1
InChIKeyTZNQQPCPNIZPFB-NBGIEHNGSA-N
MW504.50 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 164619305) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID164619305
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC Nametert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN[C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-27(2,3)34-26(33)32-16-14-31(15-17-32)13-12-30-25-11-9-20(21-6-4-5-7-22(21)25)19-8-10-23(28)24(29)18-19/h4-8,10,18,20,25,30H,9,11-17H2,1-3H3/t20-,25+/m0/s1
InChIKeyTZNQQPCPNIZPFB-NBGIEHNGSA-N
XLogP6.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sertraline carbamaic acid
CID 135312072
(1S,4R)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 164614167
N'-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine
CID 164615481
N'-[(1R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethane-1,2-diamine
CID 164623944
N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 135188300
tert-Butyl [7-cyano-1-(3,4-dichlorobenzyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57467208
N-((1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 25192247
tert-Butyl [7-(aminomethyl)-1-(3,4-dichlorobenzyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547750
N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]but-3-enamide
CID 172454102
N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 172458033
(1R,4S)-4-(3,4-dichlorophenyl)-N-(2-piperazin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 172463877
tert-butyl N-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]carbamate
CID 172464088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate (CID 164619305) is tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN[C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is TZNQQPCPNIZPFB-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H35Cl2N3O2/c1-27(2,3)34-26(33)32-16-14-31(15-17-32)13-12-30-25-11-9-20(21-6-4-5-7-22(21)25)19-8-10-23(28)24(29)18-19/h4-8,10,18,20,25,30H,9,11-17H2,1-3H3/t20-,25+/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164619305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).