4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide

C24H32N4O2 — CID 82097371

IUPAC4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCCNC(=O)c2ccc(CN)cc2)c1
InChIInChI=1S/C24H32N4O2/c1-17(2)20-7-5-8-21(15-20)24(3,4)28-23(30)27-14-6-13-26-22(29)19-11-9-18(16-25)10-12-19/h5,7-12,15H,1,6,13-14,16,25H2,2-4H3,(H,26,29)(H2,27,28,30)
InChIKeyKMXHAQQHSODWGN-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.53
Rot. Bonds9

About 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide

4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide (PubChem CID 82097371) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide
PubChem CID82097371
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCCCNC(=O)c2ccc(CN)cc2)c1
InChIInChI=1S/C24H32N4O2/c1-17(2)20-7-5-8-21(15-20)24(3,4)28-23(30)27-14-6-13-26-22(29)19-11-9-18(16-25)10-12-19/h5,7-12,15H,1,6,13-14,16,25H2,2-4H3,(H,26,29)(H2,27,28,30)
InChIKeyKMXHAQQHSODWGN-UHFFFAOYSA-N
XLogP3.53
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]butylamino]ethylphosphonic acid
CID 169012887
2-[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]octylamino]ethylphosphonic acid
CID 170062116
1-[2-(diethylamino)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2307820
1-[2-(4-benzoylphenoxy)ethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 58664642
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
4-(aminomethyl)-N-[3-(2,2-dimethylpropanoylamino)propyl]benzamide
CID 82097324
1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
1-(naphthalen-1-ylmethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 3856277
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide (CID 82097371) is 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide is C=C(C)c1cccc(C(C)(C)NC(=O)NCCCNC(=O)c2ccc(CN)cc2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide?
The InChIKey is KMXHAQQHSODWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17(2)20-7-5-8-21(15-20)24(3,4)28-23(30)27-14-6-13-26-22(29)19-11-9-18(16-25)10-12-19/h5,7-12,15H,1,6,13-14,16,25H2,2-4H3,(H,26,29)(H2,27,28,30).
What are the key properties of 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide?
4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide has a molecular weight of 408.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide is sourced from PubChem (CID 82097371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).