6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid

C19H29N3O2 — CID 155441269

IUPAC6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid
SMILESC=CCNC(=C)NC(CCCCNCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C19H29N3O2/c1-4-11-21-16(3)22-18(19(23)24)10-5-6-12-20-14-17-9-7-8-15(2)13-17/h4,7-9,13,18,20-22H,1,3,5-6,10-12,14H2,2H3,(H,23,24)
InChIKeyBNIROKYVENXLBY-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.54
Rot. Bonds13

About 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid

6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid (PubChem CID 155441269) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid
PubChem CID155441269
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid
SMILESC=CCNC(=C)NC(CCCCNCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C19H29N3O2/c1-4-11-21-16(3)22-18(19(23)24)10-5-6-12-20-14-17-9-7-8-15(2)13-17/h4,7-9,13,18,20-22H,1,3,5-6,10-12,14H2,2H3,(H,23,24)
InChIKeyBNIROKYVENXLBY-UHFFFAOYSA-N
XLogP2.54
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyethylcarbamoylamino)-6-[(4-methylphenyl)methylamino]hexanoic acid
CID 143672051
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
6-(benzylamino)-2-hydroxyhexanoic acid
CID 42613185
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019412
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
CID 135163234
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid?
The IUPAC name of 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid (CID 155441269) is 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid.
What is the SMILES notation for 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid?
The canonical SMILES for 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid is C=CCNC(=C)NC(CCCCNCc1cccc(C)c1)C(=O)O.
What is the InChIKey of 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid?
The InChIKey is BNIROKYVENXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-11-21-16(3)22-18(19(23)24)10-5-6-12-20-14-17-9-7-8-15(2)13-17/h4,7-9,13,18,20-22H,1,3,5-6,10-12,14H2,2H3,(H,23,24).
What are the key properties of 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid?
6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid has a molecular weight of 331.46 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)methylamino]-2-[1-(prop-2-enylamino)ethenylamino]hexanoic acid is sourced from PubChem (CID 155441269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).