[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone

C21H27N3O — CID 66552910

IUPAC[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
SMILESCN1CCC(CCNc2cc(C(=O)c3ccccc3)ccc2N)CC1
InChIInChI=1S/C21H27N3O/c1-24-13-10-16(11-14-24)9-12-23-20-15-18(7-8-19(20)22)21(25)17-5-3-2-4-6-17/h2-8,15-16,23H,9-14,22H2,1H3
InChIKeyKUANYHVSLSUVHF-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.64
Rot. Bonds6

About [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone

[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone (PubChem CID 66552910) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
PubChem CID66552910
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
SMILESCN1CCC(CCNc2cc(C(=O)c3ccccc3)ccc2N)CC1
InChIInChI=1S/C21H27N3O/c1-24-13-10-16(11-14-24)9-12-23-20-15-18(7-8-19(20)22)21(25)17-5-3-2-4-6-17/h2-8,15-16,23H,9-14,22H2,1H3
InChIKeyKUANYHVSLSUVHF-UHFFFAOYSA-N
XLogP3.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
4,5-dichloro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514955
[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone
CID 66552957
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114888492
4-amino-3-(2-cyclopentylethylamino)-N-ethylbenzamide
CID 63360616
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515863
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 114515011

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone?
The IUPAC name of [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone (CID 66552910) is [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone?
The canonical SMILES for [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone is CN1CCC(CCNc2cc(C(=O)c3ccccc3)ccc2N)CC1.
What is the InChIKey of [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone?
The InChIKey is KUANYHVSLSUVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-24-13-10-16(11-14-24)9-12-23-20-15-18(7-8-19(20)22)21(25)17-5-3-2-4-6-17/h2-8,15-16,23H,9-14,22H2,1H3.
What are the key properties of [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone?
[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone has a molecular weight of 337.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 66552910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).