N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine

C25H35N5 — CID 131995891

IUPACN'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C(c1ccc(N(C)CCNC)cc1)N1CCN(c2ncc(C3CC3)cc2C)CC1
InChIInChI=1S/C25H35N5/c1-19-17-23(22-5-6-22)18-27-25(19)30-15-13-29(14-16-30)20(2)21-7-9-24(10-8-21)28(4)12-11-26-3/h7-10,17-18,22,26H,2,5-6,11-16H2,1,3-4H3
InChIKeyBGJOLQZHDLQGKJ-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.72
Rot. Bonds8

About N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine

N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 131995891) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID131995891
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC NameN'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C(c1ccc(N(C)CCNC)cc1)N1CCN(c2ncc(C3CC3)cc2C)CC1
InChIInChI=1S/C25H35N5/c1-19-17-23(22-5-6-22)18-27-25(19)30-15-13-29(14-16-30)20(2)21-7-9-24(10-8-21)28(4)12-11-26-3/h7-10,17-18,22,26H,2,5-6,11-16H2,1,3-4H3
InChIKeyBGJOLQZHDLQGKJ-UHFFFAOYSA-N
XLogP3.72
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine (CID 131995891) is N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine is C=C(c1ccc(N(C)CCNC)cc1)N1CCN(c2ncc(C3CC3)cc2C)CC1.
What is the InChIKey of N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is BGJOLQZHDLQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5/c1-19-17-23(22-5-6-22)18-27-25(19)30-15-13-29(14-16-30)20(2)21-7-9-24(10-8-21)28(4)12-11-26-3/h7-10,17-18,22,26H,2,5-6,11-16H2,1,3-4H3.
What are the key properties of N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine?
N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 405.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazin-1-yl]ethenyl]phenyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 131995891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).