[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride

C27H40Cl2N4O3 — CID 66793885

IUPAC[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCN.Cl.Cl
InChIInChI=1S/C27H38N4O3.2ClH/c1-30(25(32)13-6-3-7-16-28)19-20-31-17-14-22(15-18-31)24-12-8-11-23(26(24)29-27(33)34)21-9-4-2-5-10-21;;/h2,4-5,8-12,22,29H,3,6-7,13-20,28H2,1H3,(H,33,34);2*1H
InChIKeyNTLIKEBATVOMRY-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.44
Rot. Bonds11

About [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride

[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride (PubChem CID 66793885) has the molecular formula C27H40Cl2N4O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride.

Molecular Properties

Compound Name[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride
PubChem CID66793885
Molecular FormulaC27H40Cl2N4O3
Molecular Weight539.55 g/mol
Exact Mass538.25
IUPAC Name[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCN.Cl.Cl
InChIInChI=1S/C27H38N4O3.2ClH/c1-30(25(32)13-6-3-7-16-28)19-20-31-17-14-22(15-18-31)24-12-8-11-23(26(24)29-27(33)34)21-9-4-2-5-10-21;;/h2,4-5,8-12,22,29H,3,6-7,13-20,28H2,1H3,(H,33,34);2*1H
InChIKeyNTLIKEBATVOMRY-UHFFFAOYSA-N
XLogP5.44
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride?
The IUPAC name of [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride (CID 66793885) is [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride.
What is the SMILES notation for [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride?
The canonical SMILES for [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride is CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCN.Cl.Cl.
What is the InChIKey of [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride?
The InChIKey is NTLIKEBATVOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3.2ClH/c1-30(25(32)13-6-3-7-16-28)19-20-31-17-14-22(15-18-31)24-12-8-11-23(26(24)29-27(33)34)21-9-4-2-5-10-21;;/h2,4-5,8-12,22,29H,3,6-7,13-20,28H2,1H3,(H,33,34);2*1H.
What are the key properties of [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride?
[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride has a molecular weight of 539.55 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride is sourced from PubChem (CID 66793885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).