N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide

C16H21N3O2 — CID 90554161

IUPACN-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-12(20)18-14-9-7-13(8-10-14)6-5-11-17-15(21)19-16(2,3)4/h7-10H,11H2,1-4H3,(H,18,20)(H2,17,19,21)
InChIKeyMQLSRXFNXHNGFT-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds2

About N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide

N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide (PubChem CID 90554161) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
PubChem CID90554161
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-12(20)18-14-9-7-13(8-10-14)6-5-11-17-15(21)19-16(2,3)4/h7-10H,11H2,1-4H3,(H,18,20)(H2,17,19,21)
InChIKeyMQLSRXFNXHNGFT-UHFFFAOYSA-N
XLogP2.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
N-[3-(4-acetamidophenyl)prop-2-ynyl]propanamide
CID 90551520
N-[4-[3-(2-methoxyethylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
CID 90554201
N-[3-(4-acetamidophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90551549
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-[3-[(2,4-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]phenyl]acetamide
CID 90554177
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
CID 90553271
N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-cyclopentylpropanamide
CID 90551532
N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554264
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
CID 90553274
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90551553

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide (CID 90554161) is N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide is CC(=O)Nc1ccc(C#CCNC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide?
The InChIKey is MQLSRXFNXHNGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(20)18-14-9-7-13(8-10-14)6-5-11-17-15(21)19-16(2,3)4/h7-10H,11H2,1-4H3,(H,18,20)(H2,17,19,21).
What are the key properties of N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide?
N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide has a molecular weight of 287.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 90554161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).