4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide

C25H42N6O4 — CID 123863724

IUPAC4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide
SMILESNCCCCCOc1cc(OCCCCCN=C(N)N)c(C(=O)NC2CCCCC2)cc1C(N)=O
InChIInChI=1S/C25H42N6O4/c26-12-6-2-8-14-34-21-17-22(35-15-9-3-7-13-30-25(28)29)20(16-19(21)23(27)32)24(33)31-18-10-4-1-5-11-18/h16-18H,1-15,26H2,(H2,27,32)(H,31,33)(H4,28,29,30)
InChIKeyRIQCEBWWOSQCMM-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.18
Rot. Bonds16

About 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide

4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide (PubChem CID 123863724) has the molecular formula C25H42N6O4 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide
PubChem CID123863724
Molecular FormulaC25H42N6O4
Molecular Weight490.65 g/mol
Exact Mass490.33
IUPAC Name4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide
SMILESNCCCCCOc1cc(OCCCCCN=C(N)N)c(C(=O)NC2CCCCC2)cc1C(N)=O
InChIInChI=1S/C25H42N6O4/c26-12-6-2-8-14-34-21-17-22(35-15-9-3-7-13-30-25(28)29)20(16-19(21)23(27)32)24(33)31-18-10-4-1-5-11-18/h16-18H,1-15,26H2,(H2,27,32)(H,31,33)(H4,28,29,30)
InChIKeyRIQCEBWWOSQCMM-UHFFFAOYSA-N
XLogP2.18
TPSA181.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[4-[[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]carbamoyl]benzoyl]amino]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 88929636
3-N-[4-[2-[2,4-bis[5-(diaminomethylideneamino)pentoxy]-5-[2-[4-[[5-[2-(dimethylamino)ethylcarbamoyl]-2,4-dimethoxybenzoyl]amino]cyclohexyl]acetyl]phenyl]-2-oxoethyl]cyclohexyl]-1-N-[2-(dimethylamino)ethyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
CID 58359428
4-(2-aminoethoxy)-N-cyclohexylbenzamide
CID 22362508
3-cyclopentyloxy-N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide
CID 175335295
2-(2-aminoethoxy)-N-cyclopropyl-5-fluorobenzamide;hydrochloride
CID 166174911
2-butoxy-N-cyclohexyl-5-nitrobenzamide
CID 139678176
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
2-(3-aminopropoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]-5-methoxybenzamide
CID 118783095
N-cyclohexyl-2,5-dimethoxybenzamide
CID 8573659
3-(2-aminoethyl)-N-cyclohexylbenzamide
CID 62591538
N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-2-fluorobenzamide
CID 111075647

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide?
The IUPAC name of 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide (CID 123863724) is 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide?
The canonical SMILES for 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide is NCCCCCOc1cc(OCCCCCN=C(N)N)c(C(=O)NC2CCCCC2)cc1C(N)=O.
What is the InChIKey of 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide?
The InChIKey is RIQCEBWWOSQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O4/c26-12-6-2-8-14-34-21-17-22(35-15-9-3-7-13-30-25(28)29)20(16-19(21)23(27)32)24(33)31-18-10-4-1-5-11-18/h16-18H,1-15,26H2,(H2,27,32)(H,31,33)(H4,28,29,30).
What are the key properties of 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide?
4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide has a molecular weight of 490.65 g/mol, XLogP of 2.18, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentoxy)-1-N-cyclohexyl-6-[5-(diaminomethylideneamino)pentoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123863724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).