tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene

C32H57ClN4O2 — CID 165408421

IUPACtert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene
SMILESCC.CC1=CCCCCC1.Cc1ccc(C(C)NC(CCN)N2CCC(CNC(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C22H37ClN4O2.C8H14.C2H6/c1-15-6-7-18(12-19(15)23)16(2)26-20(8-10-24)27-11-9-17(14-27)13-25-21(28)29-22(3,4)5;1-8-6-4-2-3-5-7-8;1-2/h6-7,12,16-17,20,26H,8-11,13-14,24H2,1-5H3,(H,25,28);6H,2-5,7H2,1H3;1-2H3
InChIKeyAYLFZENBGTYWEP-UHFFFAOYSA-N
MW565.29 g/mol
LogP7.74
Rot. Bonds8

About tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene

tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene (PubChem CID 165408421) has the molecular formula C32H57ClN4O2 and a molecular weight of 565.29 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene
PubChem CID165408421
Molecular FormulaC32H57ClN4O2
Molecular Weight565.29 g/mol
Exact Mass564.42
IUPAC Nametert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene
SMILESCC.CC1=CCCCCC1.Cc1ccc(C(C)NC(CCN)N2CCC(CNC(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C22H37ClN4O2.C8H14.C2H6/c1-15-6-7-18(12-19(15)23)16(2)26-20(8-10-24)27-11-9-17(14-27)13-25-21(28)29-22(3,4)5;1-8-6-4-2-3-5-7-8;1-2/h6-7,12,16-17,20,26H,8-11,13-14,24H2,1-5H3,(H,25,28);6H,2-5,7H2,1H3;1-2H3
InChIKeyAYLFZENBGTYWEP-UHFFFAOYSA-N
XLogP7.74
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.29
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene?
The IUPAC name of tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene (CID 165408421) is tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene.
What is the SMILES notation for tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene?
The canonical SMILES for tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene is CC.CC1=CCCCCC1.Cc1ccc(C(C)NC(CCN)N2CCC(CNC(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene?
The InChIKey is AYLFZENBGTYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClN4O2.C8H14.C2H6/c1-15-6-7-18(12-19(15)23)16(2)26-20(8-10-24)27-11-9-17(14-27)13-25-21(28)29-22(3,4)5;1-8-6-4-2-3-5-7-8;1-2/h6-7,12,16-17,20,26H,8-11,13-14,24H2,1-5H3,(H,25,28);6H,2-5,7H2,1H3;1-2H3.
What are the key properties of tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene?
tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene has a molecular weight of 565.29 g/mol, XLogP of 7.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-amino-1-[1-(3-chloro-4-methylphenyl)ethylamino]propyl]pyrrolidin-3-yl]methyl]carbamate;ethane;1-methylcycloheptene is sourced from PubChem (CID 165408421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).