N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C29H45N5 — CID 170233659

IUPACN-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCNCCCCN(C[C@@H]1CN(Cc2ccc(C(C)C)cc2)CCN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C29H45N5/c1-23(2)25-13-11-24(12-14-25)20-33-19-17-31-27(21-33)22-34(18-5-4-15-30-3)28-10-6-8-26-9-7-16-32-29(26)28/h7,9,11-14,16,23,27-28,30-31H,4-6,8,10,15,17-22H2,1-3H3/t27-,28-/m0/s1
InChIKeyCEPYPDXRVHDZQK-NSOVKSMOSA-N
MW463.71 g/mol
LogP4.36
Rot. Bonds11

About N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 170233659) has the molecular formula C29H45N5 and a molecular weight of 463.71 g/mol. Its IUPAC name is N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID170233659
Molecular FormulaC29H45N5
Molecular Weight463.71 g/mol
Exact Mass463.37
IUPAC NameN-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCNCCCCN(C[C@@H]1CN(Cc2ccc(C(C)C)cc2)CCN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C29H45N5/c1-23(2)25-13-11-24(12-14-25)20-33-19-17-31-27(21-33)22-34(18-5-4-15-30-3)28-10-6-8-26-9-7-16-32-29(26)28/h7,9,11-14,16,23,27-28,30-31H,4-6,8,10,15,17-22H2,1-3H3/t27-,28-/m0/s1
InChIKeyCEPYPDXRVHDZQK-NSOVKSMOSA-N
XLogP4.36
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.71
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine with MolForge

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Related Compounds

4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 170233690
N-methyl-N-[[4-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 153453220
tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767293
N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine
CID 163822481
N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 57343965
N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 146576710
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
N-(2-methylpropyl)-N-(piperidin-4-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 120853623
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 135314388
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
N-(piperidin-3-ylmethyl)-N-propyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 120853583
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 170233659) is N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is CNCCCCN(C[C@@H]1CN(Cc2ccc(C(C)C)cc2)CCN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is CEPYPDXRVHDZQK-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H45N5/c1-23(2)25-13-11-24(12-14-25)20-33-19-17-31-27(21-33)22-34(18-5-4-15-30-3)28-10-6-8-26-9-7-16-32-29(26)28/h7,9,11-14,16,23,27-28,30-31H,4-6,8,10,15,17-22H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 463.71 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 170233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).