N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C24H40N6O — CID 111569603

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C24H40N6O/c1-20(29-14-16-30(17-15-29)21-10-6-5-7-11-21)18-26-23(25-2)27-19-24(12-8-9-13-24)22(31)28(3)4/h5-7,10-11,20H,8-9,12-19H2,1-4H3,(H2,25,26,27)
InChIKeyYYTNRQCEHGZGKU-UHFFFAOYSA-N
MW428.63 g/mol
LogP2.01
Rot. Bonds7

About N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111569603) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111569603
Molecular FormulaC24H40N6O
Molecular Weight428.63 g/mol
Exact Mass428.33
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C24H40N6O/c1-20(29-14-16-30(17-15-29)21-10-6-5-7-11-21)18-26-23(25-2)27-19-24(12-8-9-13-24)22(31)28(3)4/h5-7,10-11,20H,8-9,12-19H2,1-4H3,(H2,25,26,27)
InChIKeyYYTNRQCEHGZGKU-UHFFFAOYSA-N
XLogP2.01
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569593
1-[[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570773
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111001255
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111570705
N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571453
N,N-dimethyl-1-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569860
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111570704
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111983268
1-[[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571504
1-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572145

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111569603) is N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCC(C)N1CCN(c2ccccc2)CC1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is YYTNRQCEHGZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O/c1-20(29-14-16-30(17-15-29)21-10-6-5-7-11-21)18-26-23(25-2)27-19-24(12-8-9-13-24)22(31)28(3)4/h5-7,10-11,20H,8-9,12-19H2,1-4H3,(H2,25,26,27).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 428.63 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111569603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).