1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane

C27H46N4 — CID 123344202

IUPAC1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane
SMILESCCC(C)C1CCN(C2CCN(Cc3ccc(CN4CCCN(C)CC4)cc3)CC2)C1
InChIInChI=1S/C27H46N4/c1-4-23(2)26-10-17-31(22-26)27-11-15-30(16-12-27)21-25-8-6-24(7-9-25)20-29-14-5-13-28(3)18-19-29/h6-9,23,26-27H,4-5,10-22H2,1-3H3
InChIKeyZHSDDNHIQJEECQ-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.16
Rot. Bonds7

About 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane

1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane (PubChem CID 123344202) has the molecular formula C27H46N4 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane
PubChem CID123344202
Molecular FormulaC27H46N4
Molecular Weight426.69 g/mol
Exact Mass426.37
IUPAC Name1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane
SMILESCCC(C)C1CCN(C2CCN(Cc3ccc(CN4CCCN(C)CC4)cc3)CC2)C1
InChIInChI=1S/C27H46N4/c1-4-23(2)26-10-17-31(22-26)27-11-15-30(16-12-27)21-25-8-6-24(7-9-25)20-29-14-5-13-28(3)18-19-29/h6-9,23,26-27H,4-5,10-22H2,1-3H3
InChIKeyZHSDDNHIQJEECQ-UHFFFAOYSA-N
XLogP4.16
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
1-[(4-ethylphenyl)methyl]-4-(3-methylpiperidin-1-yl)piperidine
CID 2910705
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-(1-benzylpiperidin-4-yl)-4-[(2R)-butan-2-yl]piperazine
CID 796148
1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
CID 86599629
1-benzyl-4-(3-methylpiperidin-1-yl)piperidine
CID 2846252
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane (CID 123344202) is 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane is CCC(C)C1CCN(C2CCN(Cc3ccc(CN4CCCN(C)CC4)cc3)CC2)C1.
What is the InChIKey of 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane?
The InChIKey is ZHSDDNHIQJEECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4/c1-4-23(2)26-10-17-31(22-26)27-11-15-30(16-12-27)21-25-8-6-24(7-9-25)20-29-14-5-13-28(3)18-19-29/h6-9,23,26-27H,4-5,10-22H2,1-3H3.
What are the key properties of 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane?
1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane has a molecular weight of 426.69 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(3-butan-2-ylpyrrolidin-1-yl)piperidin-1-yl]methyl]phenyl]methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 123344202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).