N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine

C23H35N5 — CID 70840195

IUPACN-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine
SMILESCCN(CCCNCC1CCC(N)CC1)Cc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H35N5/c1-2-28(16-4-13-25-17-19-7-11-22(24)12-8-19)18-20-5-9-21(10-6-20)23-26-14-3-15-27-23/h3,5-6,9-10,14-15,19,22,25H,2,4,7-8,11-13,16-18,24H2,1H3
InChIKeyCWPGVQVUPZJVIF-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.46
Rot. Bonds10

About N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine

N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine (PubChem CID 70840195) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine
PubChem CID70840195
Molecular FormulaC23H35N5
Molecular Weight381.57 g/mol
Exact Mass381.29
IUPAC NameN-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine
SMILESCCN(CCCNCC1CCC(N)CC1)Cc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H35N5/c1-2-28(16-4-13-25-17-19-7-11-22(24)12-8-19)18-20-5-9-21(10-6-20)23-26-14-3-15-27-23/h3,5-6,9-10,14-15,19,22,25H,2,4,7-8,11-13,16-18,24H2,1H3
InChIKeyCWPGVQVUPZJVIF-UHFFFAOYSA-N
XLogP3.46
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine
CID 59229945
N'-benzyl-N-(cyclohexylmethyl)-N'-ethylethane-1,2-diamine
CID 63503034
N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
CID 83960498
5-cyclohexyl-N-ethyl-N-[3-(4-pyrimidin-2-ylphenyl)propyl]pentan-1-amine
CID 91212581
N-(cyclohexylmethyl)-N',N'-diethylpropane-1,3-diamine
CID 17215343
3-[ethyl-[(4-phenylphenyl)methyl]amino]propan-1-ol
CID 115666478
N-[[4-[(cyclopentylmethylamino)methyl]phenyl]methyl]-N-ethylethanamine
CID 62070861
N',N'-diethyl-N-(piperidin-4-ylmethyl)propane-1,3-diamine
CID 79698915
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626
4-[(2-phenylethylamino)methyl]cyclohexan-1-amine
CID 59231059
N'-benzyl-N-cyclopropyl-N'-ethylpentane-1,5-diamine
CID 62419273
N'-ethyl-N-propyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 62430423

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine (CID 70840195) is N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine is CCN(CCCNCC1CCC(N)CC1)Cc1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine?
The InChIKey is CWPGVQVUPZJVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5/c1-2-28(16-4-13-25-17-19-7-11-22(24)12-8-19)18-20-5-9-21(10-6-20)23-26-14-3-15-27-23/h3,5-6,9-10,14-15,19,22,25H,2,4,7-8,11-13,16-18,24H2,1H3.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine?
N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine has a molecular weight of 381.57 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 70840195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).