3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea

C22H22N4O2 — CID 129036255

IUPAC3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
SMILESC#CCN(CC#C)C(=O)NCc1ccc(CNC(=O)N(CC#C)CC#C)cc1
InChIInChI=1S/C22H22N4O2/c1-5-13-25(14-6-2)21(27)23-17-19-9-11-20(12-10-19)18-24-22(28)26(15-7-3)16-8-4/h1-4,9-12H,13-18H2,(H,23,27)(H,24,28)
InChIKeyODODTHUGZSKXQG-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.24
Rot. Bonds8

About 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea

3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea (PubChem CID 129036255) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea.

Molecular Properties

Compound Name3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
PubChem CID129036255
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
SMILESC#CCN(CC#C)C(=O)NCc1ccc(CNC(=O)N(CC#C)CC#C)cc1
InChIInChI=1S/C22H22N4O2/c1-5-13-25(14-6-2)21(27)23-17-19-9-11-20(12-10-19)18-24-22(28)26(15-7-3)16-8-4/h1-4,9-12H,13-18H2,(H,23,27)(H,24,28)
InChIKeyODODTHUGZSKXQG-UHFFFAOYSA-N
XLogP1.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea with MolForge

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Related Compounds

2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283241
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
1-[(4-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-ynylurea
CID 51097336
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide
CID 100757713
1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
N-[(4-methylphenyl)methyl]but-3-ynamide
CID 164657026
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-[prop-2-ynyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79282955
2-[1H-imidazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79287610
3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108867664

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea?
The IUPAC name of 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea (CID 129036255) is 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea.
What is the SMILES notation for 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea?
The canonical SMILES for 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea is C#CCN(CC#C)C(=O)NCc1ccc(CNC(=O)N(CC#C)CC#C)cc1.
What is the InChIKey of 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea?
The InChIKey is ODODTHUGZSKXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-5-13-25(14-6-2)21(27)23-17-19-9-11-20(12-10-19)18-24-22(28)26(15-7-3)16-8-4/h1-4,9-12H,13-18H2,(H,23,27)(H,24,28).
What are the key properties of 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea?
3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea has a molecular weight of 374.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea is sourced from PubChem (CID 129036255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).