adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid

C27H42Cl2N4O2 — CID 143750915

IUPACadamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.Clc1cccc(Cl)c1NC1=NCCN1.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17N.C9H9Cl2N3.C8H16O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;1-3-5-7(6-4-2)8(9)10/h7-9H,1-6,11H2;1-3H,4-5H2,(H2,12,13,14);7H,3-6H2,1-2H3,(H,9,10)
InChIKeyACAKFNRRKMRPFC-UHFFFAOYSA-N
MW525.57 g/mol
LogP6.57
Rot. Bonds6

About adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid

adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid (PubChem CID 143750915) has the molecular formula C27H42Cl2N4O2 and a molecular weight of 525.57 g/mol. Its IUPAC name is adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid.

Molecular Properties

Compound Nameadamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid
PubChem CID143750915
Molecular FormulaC27H42Cl2N4O2
Molecular Weight525.57 g/mol
Exact Mass524.27
IUPAC Nameadamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid
SMILESCCCC(CCC)C(=O)O.Clc1cccc(Cl)c1NC1=NCCN1.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17N.C9H9Cl2N3.C8H16O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;1-3-5-7(6-4-2)8(9)10/h7-9H,1-6,11H2;1-3H,4-5H2,(H2,12,13,14);7H,3-6H2,1-2H3,(H,9,10)
InChIKeyACAKFNRRKMRPFC-UHFFFAOYSA-N
XLogP6.57
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid?
The IUPAC name of adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid (CID 143750915) is adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid.
What is the SMILES notation for adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid?
The canonical SMILES for adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid is CCCC(CCC)C(=O)O.Clc1cccc(Cl)c1NC1=NCCN1.NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid?
The InChIKey is ACAKFNRRKMRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C9H9Cl2N3.C8H16O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;1-3-5-7(6-4-2)8(9)10/h7-9H,1-6,11H2;1-3H,4-5H2,(H2,12,13,14);7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid?
adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid has a molecular weight of 525.57 g/mol, XLogP of 6.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;2-propylpentanoic acid is sourced from PubChem (CID 143750915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).