[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid

C31H34N4O4 — CID 163754764

IUPAC[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid
SMILESC#CCN(CC#C)c1c(C)cc(N(C)C(=O)O)cc1C.C#CCN(CC#C)c1ccc(C)cc1N(C)C(=O)O
InChIInChI=1S/C16H18N2O2.C15H16N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)17(5)16(19)20;1-5-9-17(10-6-2)13-8-7-12(3)11-14(13)16(4)15(18)19/h1-2,10-11H,8-9H2,3-5H3,(H,19,20);1-2,7-8,11H,9-10H2,3-4H3,(H,18,19)
InChIKeyLTCBWNIUZAPAKM-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.67
Rot. Bonds8

About [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid

[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid (PubChem CID 163754764) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid
PubChem CID163754764
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Name[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid
SMILESC#CCN(CC#C)c1c(C)cc(N(C)C(=O)O)cc1C.C#CCN(CC#C)c1ccc(C)cc1N(C)C(=O)O
InChIInChI=1S/C16H18N2O2.C15H16N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)17(5)16(19)20;1-5-9-17(10-6-2)13-8-7-12(3)11-14(13)16(4)15(18)19/h1-2,10-11H,8-9H2,3-5H3,(H,19,20);1-2,7-8,11H,9-10H2,3-4H3,(H,18,19)
InChIKeyLTCBWNIUZAPAKM-UHFFFAOYSA-N
XLogP4.67
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283537
methyl-(3,4,5-trimethylphenyl)carbamic acid
CID 57310686
methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid
CID 154362582
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 106509982
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 58380400
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259

Frequently Asked Questions

What is the IUPAC name of [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid?
The IUPAC name of [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid (CID 163754764) is [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid?
The canonical SMILES for [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid is C#CCN(CC#C)c1c(C)cc(N(C)C(=O)O)cc1C.C#CCN(CC#C)c1ccc(C)cc1N(C)C(=O)O.
What is the InChIKey of [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid?
The InChIKey is LTCBWNIUZAPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C15H16N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)17(5)16(19)20;1-5-9-17(10-6-2)13-8-7-12(3)11-14(13)16(4)15(18)19/h1-2,10-11H,8-9H2,3-5H3,(H,19,20);1-2,7-8,11H,9-10H2,3-4H3,(H,18,19).
What are the key properties of [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid?
[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid has a molecular weight of 526.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid is sourced from PubChem (CID 163754764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).