2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

C29H37N3O2 — CID 155529726

IUPAC2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILESCC(C)=CCC1=C(NCCCCN(CN)CCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H37N3O2/c1-22(2)16-17-26-27(29(34)25-15-7-6-14-24(25)28(26)33)31-18-8-9-19-32(21-30)20-10-13-23-11-4-3-5-12-23/h3-7,11-12,14-16,31H,8-10,13,17-21,30H2,1-2H3
InChIKeyKCCDBBFLENUYEW-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.90
Rot. Bonds13

About 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione (PubChem CID 155529726) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
PubChem CID155529726
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILESCC(C)=CCC1=C(NCCCCN(CN)CCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H37N3O2/c1-22(2)16-17-26-27(29(34)25-15-7-6-14-24(25)28(26)33)31-18-8-9-19-32(21-30)20-10-13-23-11-4-3-5-12-23/h3-7,11-12,14-16,31H,8-10,13,17-21,30H2,1-2H3
InChIKeyKCCDBBFLENUYEW-UHFFFAOYSA-N
XLogP4.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
CID 57374859
N'-ethyl-N'-(3-phenylpropyl)propane-1,3-diamine
CID 43137195
N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid
CID 173333887
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
9-amino-7,7-dimethyl-1-phenylnonan-4-one
CID 116574757
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
CID 135304570
1-(methylamino)-7-phenylheptan-4-one
CID 116555547
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione?
The IUPAC name of 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione (CID 155529726) is 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione?
The canonical SMILES for 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione is CC(C)=CCC1=C(NCCCCN(CN)CCCc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione?
The InChIKey is KCCDBBFLENUYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-22(2)16-17-26-27(29(34)25-15-7-6-14-24(25)28(26)33)31-18-8-9-19-32(21-30)20-10-13-23-11-4-3-5-12-23/h3-7,11-12,14-16,31H,8-10,13,17-21,30H2,1-2H3.
What are the key properties of 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione?
2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione has a molecular weight of 459.63 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[aminomethyl(3-phenylpropyl)amino]butylamino]-3-(3-methylbut-2-enyl)naphthalene-1,4-dione is sourced from PubChem (CID 155529726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).