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

C25H39N5 — CID 59229945

IUPACN-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine
SMILESCCN(CCCNCC1CCC(N)CC1)CCCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C25H39N5/c1-2-30(19-5-15-27-20-22-9-13-24(26)14-10-22)18-3-6-21-7-11-23(12-8-21)25-28-16-4-17-29-25/h4,7-8,11-12,16-17,22,24,27H,2-3,5-6,9-10,13-15,18-20,26H2,1H3
InChIKeyGPBQLUIELLMTQZ-UHFFFAOYSA-N
MW409.62 g/mol
LogP3.90
Rot. Bonds12

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

N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine (PubChem CID 59229945) has the molecular formula C25H39N5 and a molecular weight of 409.62 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine
PubChem CID59229945
Molecular FormulaC25H39N5
Molecular Weight409.62 g/mol
Exact Mass409.32
IUPAC NameN-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine
SMILESCCN(CCCNCC1CCC(N)CC1)CCCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C25H39N5/c1-2-30(19-5-15-27-20-22-9-13-24(26)14-10-22)18-3-6-21-7-11-23(12-8-21)25-28-16-4-17-29-25/h4,7-8,11-12,16-17,22,24,27H,2-3,5-6,9-10,13-15,18-20,26H2,1H3
InChIKeyGPBQLUIELLMTQZ-UHFFFAOYSA-N
XLogP3.90
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.90
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'-[(4-pyrimidin-2-ylphenyl)methyl]propane-1,3-diamine
CID 70840195
5-cyclohexyl-N-ethyl-N-[3-(4-pyrimidin-2-ylphenyl)propyl]pentan-1-amine
CID 91212581
N,N-dimethyl-3-(4-pyrimidin-2-ylphenyl)propan-1-amine
CID 170866043
4-amino-N-[3-[3-[4-(1,4-dihydropyrimidin-2-yl)phenyl]propyl-ethylamino]propyl]cyclohexane-1-carboxamide
CID 71040584
N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
CID 83960498
4-[(2-phenylethylamino)methyl]cyclohexan-1-amine
CID 59231059
4-[3-(cyclopropylmethylamino)propyl]aniline
CID 115341816
2-[4-(4-butylphenyl)phenyl]pyrimidine
CID 57129115
N-(cyclohexylmethyl)-N',N'-diethylpropane-1,3-diamine
CID 17215343
N-(cyclopropylmethyl)-N-ethyl-3-phenylpropan-1-amine
CID 102476941
2-[4-(4-hexylphenyl)phenyl]pyrimidine
CID 57180081
N',N'-diethyl-N-(piperidin-4-ylmethyl)propane-1,3-diamine
CID 79698915

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine (CID 59229945) is N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine is CCN(CCCNCC1CCC(N)CC1)CCCc1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine?
The InChIKey is GPBQLUIELLMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5/c1-2-30(19-5-15-27-20-22-9-13-24(26)14-10-22)18-3-6-21-7-11-23(12-8-21)25-28-16-4-17-29-25/h4,7-8,11-12,16-17,22,24,27H,2-3,5-6,9-10,13-15,18-20,26H2,1H3.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine?
N-[(4-aminocyclohexyl)methyl]-N'-ethyl-N'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine has a molecular weight of 409.62 g/mol, XLogP of 3.90, 12 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'-[3-(4-pyrimidin-2-ylphenyl)propyl]propane-1,3-diamine is sourced from PubChem (CID 59229945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).