4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid

C25H37N3O3 — CID 95113498

IUPAC4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid
SMILESCOCCC/N=C(\Nc1ccc(C(=O)O)cc1)N[C@H](C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37N3O3/c1-17(13-25-14-18-10-19(15-25)12-20(11-18)16-25)27-24(26-8-3-9-31-2)28-22-6-4-21(5-7-22)23(29)30/h4-7,17-20H,3,8-16H2,1-2H3,(H,29,30)(H2,26,27,28)/t17-,18?,19?,20?,25?/m1/s1
InChIKeyGGHIWBYTWBOHCR-KNEUKCCGSA-N
MW427.59 g/mol
LogP4.77
Rot. Bonds9

About 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid

4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid (PubChem CID 95113498) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid
PubChem CID95113498
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid
SMILESCOCCC/N=C(\Nc1ccc(C(=O)O)cc1)N[C@H](C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37N3O3/c1-17(13-25-14-18-10-19(15-25)12-20(11-18)16-25)27-24(26-8-3-9-31-2)28-22-6-4-21(5-7-22)23(29)30/h4-7,17-20H,3,8-16H2,1-2H3,(H,29,30)(H2,26,27,28)/t17-,18?,19?,20?,25?/m1/s1
InChIKeyGGHIWBYTWBOHCR-KNEUKCCGSA-N
XLogP4.77
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid (CID 95113498) is 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid is COCCC/N=C(\Nc1ccc(C(=O)O)cc1)N[C@H](C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid?
The InChIKey is GGHIWBYTWBOHCR-KNEUKCCGSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-17(13-25-14-18-10-19(15-25)12-20(11-18)16-25)27-24(26-8-3-9-31-2)28-22-6-4-21(5-7-22)23(29)30/h4-7,17-20H,3,8-16H2,1-2H3,(H,29,30)(H2,26,27,28)/t17-,18?,19?,20?,25?/m1/s1.
What are the key properties of 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid?
4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid has a molecular weight of 427.59 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 95113498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).