N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide

C14H23N3O3 — CID 56991372

IUPACN-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide
SMILESNCCCCCC(CN)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H23N3O3/c15-8-3-1-2-5-10(9-16)17-14(20)11-6-4-7-12(18)13(11)19/h4,6-7,10,18-19H,1-3,5,8-9,15-16H2,(H,17,20)
InChIKeyPRBLEDOZKBSGRB-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.67
Rot. Bonds8

About N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide

N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide (PubChem CID 56991372) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide
PubChem CID56991372
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide
SMILESNCCCCCC(CN)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H23N3O3/c15-8-3-1-2-5-10(9-16)17-14(20)11-6-4-7-12(18)13(11)19/h4,6-7,10,18-19H,1-3,5,8-9,15-16H2,(H,17,20)
InChIKeyPRBLEDOZKBSGRB-UHFFFAOYSA-N
XLogP0.67
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1,7-diaminoheptan-2-yl]-2,3-dihydroxybenzamide
CID 54203752
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288
2,3-dihydroxy-N-[1-hydroxy-6-[(2-hydroxybenzoyl)amino]hexan-2-yl]benzamide
CID 163133324
N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide
CID 163126979
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
2-amino-N-(1-aminohexan-2-yl)benzamide
CID 122080973
N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide
CID 118988706
N-(1-aminohexan-2-yl)-2-methylsulfonylbenzamide
CID 119665949
N-(1-aminopentan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956167
N-(1-aminohexan-2-yl)-2,4-difluorobenzamide
CID 80698461
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
CID 114211990
N-(1-aminopentan-2-yl)naphthalene-1-carboxamide
CID 65191426

Frequently Asked Questions

What is the IUPAC name of N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide (CID 56991372) is N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide is NCCCCCC(CN)NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide?
The InChIKey is PRBLEDOZKBSGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c15-8-3-1-2-5-10(9-16)17-14(20)11-6-4-7-12(18)13(11)19/h4,6-7,10,18-19H,1-3,5,8-9,15-16H2,(H,17,20).
What are the key properties of N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide?
N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide has a molecular weight of 281.36 g/mol, XLogP of 0.67, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 56991372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).