(4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal

C41H55N7O4 — CID 142370674

IUPAC(4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal
SMILESC=CC=O.CCN(CC)c1ccc(N)cc1.COCCCCC(=O)Oc1ccc(N)cc1.Nc1ccc(N)c2ccccc12.Nc1ccc(N)cc1
InChIInChI=1S/C12H17NO3.C10H10N2.C10H16N2.C6H8N2.C3H4O/c1-15-9-3-2-4-12(14)16-11-7-5-10(13)6-8-11;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-12(4-2)10-7-5-9(11)6-8-10;7-5-1-2-6(8)4-3-5;1-2-3-4/h5-8H,2-4,9,13H2,1H3;1-6H,11-12H2;5-8H,3-4,11H2,1-2H3;1-4H,7-8H2;2-3H,1H2
InChIKeyQQQZYBLTFRCVAB-UHFFFAOYSA-N
MW709.94 g/mol
LogP7.33
Rot. Bonds10

About (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal

(4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal (PubChem CID 142370674) has the molecular formula C41H55N7O4 and a molecular weight of 709.94 g/mol. Its IUPAC name is (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal.

Molecular Properties

Compound Name(4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal
PubChem CID142370674
Molecular FormulaC41H55N7O4
Molecular Weight709.94 g/mol
Exact Mass709.43
IUPAC Name(4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal
SMILESC=CC=O.CCN(CC)c1ccc(N)cc1.COCCCCC(=O)Oc1ccc(N)cc1.Nc1ccc(N)c2ccccc12.Nc1ccc(N)cc1
InChIInChI=1S/C12H17NO3.C10H10N2.C10H16N2.C6H8N2.C3H4O/c1-15-9-3-2-4-12(14)16-11-7-5-10(13)6-8-11;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-12(4-2)10-7-5-9(11)6-8-10;7-5-1-2-6(8)4-3-5;1-2-3-4/h5-8H,2-4,9,13H2,1H3;1-6H,11-12H2;5-8H,3-4,11H2,1-2H3;1-4H,7-8H2;2-3H,1H2
InChIKeyQQQZYBLTFRCVAB-UHFFFAOYSA-N
XLogP7.33
TPSA211.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal with MolForge

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Related Compounds

(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
(4-aminophenyl) hexadecanoate
CID 12781238
4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-amine;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]amino]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;2-[[2-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate
CID 159985569
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
phenyl 5-butoxypentanoate
CID 174713962
[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
CID 20730702
(4-formylphenyl) hexanoate
CID 3084911
[4-(diethylamino)phenyl] benzoate
CID 67071301
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
[4-(N-phenylanilino)phenyl] 6-hydroxy-7-oxonon-8-enoate
CID 58831299
4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal?
The IUPAC name of (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal (CID 142370674) is (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal.
What is the SMILES notation for (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal?
The canonical SMILES for (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal is C=CC=O.CCN(CC)c1ccc(N)cc1.COCCCCC(=O)Oc1ccc(N)cc1.Nc1ccc(N)c2ccccc12.Nc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal?
The InChIKey is QQQZYBLTFRCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C10H10N2.C10H16N2.C6H8N2.C3H4O/c1-15-9-3-2-4-12(14)16-11-7-5-10(13)6-8-11;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-3-12(4-2)10-7-5-9(11)6-8-10;7-5-1-2-6(8)4-3-5;1-2-3-4/h5-8H,2-4,9,13H2,1H3;1-6H,11-12H2;5-8H,3-4,11H2,1-2H3;1-4H,7-8H2;2-3H,1H2.
What are the key properties of (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal?
(4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal has a molecular weight of 709.94 g/mol, XLogP of 7.33, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 5-methoxypentanoate;benzene-1,4-diamine;4-N,4-N-diethylbenzene-1,4-diamine;naphthalene-1,4-diamine;prop-2-enal is sourced from PubChem (CID 142370674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).