N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide

C26H32N6O3 — CID 166866389

IUPACN-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCCCCN)cc2C(O)Nc2ccccn2)cc1)N(C)C
InChIInChI=1S/C26H32N6O3/c1-32(2)24(28)18-8-10-19(11-9-18)25(33)30-22-13-12-20(35-16-6-4-14-27)17-21(22)26(34)31-23-7-3-5-15-29-23/h3,5,7-13,15,17,26,28,34H,4,6,14,16,27H2,1-2H3,(H,29,31)(H,30,33)/b28-24-
InChIKeyKXYXQHNSMIJVTB-COOPMVRXSA-N
MW476.58 g/mol
LogP3.44
Rot. Bonds11

About N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide

N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide (PubChem CID 166866389) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide
PubChem CID166866389
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC NameN-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCCCCN)cc2C(O)Nc2ccccn2)cc1)N(C)C
InChIInChI=1S/C26H32N6O3/c1-32(2)24(28)18-8-10-19(11-9-18)25(33)30-22-13-12-20(35-16-6-4-14-27)17-21(22)26(34)31-23-7-3-5-15-29-23/h3,5,7-13,15,17,26,28,34H,4,6,14,16,27H2,1-2H3,(H,29,31)(H,30,33)/b28-24-
InChIKeyKXYXQHNSMIJVTB-COOPMVRXSA-N
XLogP3.44
TPSA136.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide?
The IUPAC name of N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide (CID 166866389) is N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide.
What is the SMILES notation for N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide?
The canonical SMILES for N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OCCCCN)cc2C(O)Nc2ccccn2)cc1)N(C)C.
What is the InChIKey of N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide?
The InChIKey is KXYXQHNSMIJVTB-COOPMVRXSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-32(2)24(28)18-8-10-19(11-9-18)25(33)30-22-13-12-20(35-16-6-4-14-27)17-21(22)26(34)31-23-7-3-5-15-29-23/h3,5,7-13,15,17,26,28,34H,4,6,14,16,27H2,1-2H3,(H,29,31)(H,30,33)/b28-24-.
What are the key properties of N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide?
N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 3.44, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminobutoxy)-2-[hydroxy-(pyridin-2-ylamino)methyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)benzamide is sourced from PubChem (CID 166866389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).