ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide

C34H42N4O2 — CID 162756425

IUPACethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide
SMILESC=C.CCC(N)c1cccc(-c2ccc(C)c3ccccc23)c1.Cc1ccnc(NCCCC(=O)NCC=O)c1
InChIInChI=1S/C20H21N.C12H17N3O2.C2H4/c1-3-20(21)16-8-6-7-15(13-16)18-12-11-14(2)17-9-4-5-10-19(17)18;1-10-4-6-14-11(9-10)13-5-2-3-12(17)15-7-8-16;1-2/h4-13,20H,3,21H2,1-2H3;4,6,8-9H,2-3,5,7H2,1H3,(H,13,14)(H,15,17);1-2H2
InChIKeyQLHHKYOJBBDIPM-UHFFFAOYSA-N
MW538.74 g/mol
LogP6.92
Rot. Bonds10

About ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide

ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide (PubChem CID 162756425) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide.

Molecular Properties

Compound Nameethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide
PubChem CID162756425
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Nameethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide
SMILESC=C.CCC(N)c1cccc(-c2ccc(C)c3ccccc23)c1.Cc1ccnc(NCCCC(=O)NCC=O)c1
InChIInChI=1S/C20H21N.C12H17N3O2.C2H4/c1-3-20(21)16-8-6-7-15(13-16)18-12-11-14(2)17-9-4-5-10-19(17)18;1-10-4-6-14-11(9-10)13-5-2-3-12(17)15-7-8-16;1-2/h4-13,20H,3,21H2,1-2H3;4,6,8-9H,2-3,5,7H2,1H3,(H,13,14)(H,15,17);1-2H2
InChIKeyQLHHKYOJBBDIPM-UHFFFAOYSA-N
XLogP6.92
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 162756958
4-[(4-methyl-2-pyridinyl)amino]-N-prop-2-enylbutanamide
CID 162756422
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
CID 70012004
CID 70012004
CID 70011382
CID 70011382
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid
CID 170710483
3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
CID 171529100

Frequently Asked Questions

What is the IUPAC name of ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide?
The IUPAC name of ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide (CID 162756425) is ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide.
What is the SMILES notation for ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide?
The canonical SMILES for ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide is C=C.CCC(N)c1cccc(-c2ccc(C)c3ccccc23)c1.Cc1ccnc(NCCCC(=O)NCC=O)c1.
What is the InChIKey of ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide?
The InChIKey is QLHHKYOJBBDIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N.C12H17N3O2.C2H4/c1-3-20(21)16-8-6-7-15(13-16)18-12-11-14(2)17-9-4-5-10-19(17)18;1-10-4-6-14-11(9-10)13-5-2-3-12(17)15-7-8-16;1-2/h4-13,20H,3,21H2,1-2H3;4,6,8-9H,2-3,5,7H2,1H3,(H,13,14)(H,15,17);1-2H2.
What are the key properties of ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide?
ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide has a molecular weight of 538.74 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-[3-(4-methylnaphthalen-1-yl)phenyl]propan-1-amine;4-[(4-methyl-2-pyridinyl)amino]-N-(2-oxoethyl)butanamide is sourced from PubChem (CID 162756425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).