N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine

C22H29N7O — CID 167858424

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine
SMILESC#CCCC1(CCNC(C)(CC2CC2)c2nnnn2Cc2ccc(OC)cc2)N=N1
InChIInChI=1S/C22H29N7O/c1-4-5-12-22(25-26-22)13-14-23-21(2,15-17-6-7-17)20-24-27-28-29(20)16-18-8-10-19(30-3)11-9-18/h1,8-11,17,23H,5-7,12-16H2,2-3H3
InChIKeyKDVHQQSZIJJVOA-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.30
Rot. Bonds12

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine (PubChem CID 167858424) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine
PubChem CID167858424
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine
SMILESC#CCCC1(CCNC(C)(CC2CC2)c2nnnn2Cc2ccc(OC)cc2)N=N1
InChIInChI=1S/C22H29N7O/c1-4-5-12-22(25-26-22)13-14-23-21(2,15-17-6-7-17)20-24-27-28-29(20)16-18-8-10-19(30-3)11-9-18/h1,8-11,17,23H,5-7,12-16H2,2-3H3
InChIKeyKDVHQQSZIJJVOA-UHFFFAOYSA-N
XLogP3.30
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine (CID 167858424) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine is C#CCCC1(CCNC(C)(CC2CC2)c2nnnn2Cc2ccc(OC)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine?
The InChIKey is KDVHQQSZIJJVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-4-5-12-22(25-26-22)13-14-23-21(2,15-17-6-7-17)20-24-27-28-29(20)16-18-8-10-19(30-3)11-9-18/h1,8-11,17,23H,5-7,12-16H2,2-3H3.
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine has a molecular weight of 407.52 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine is sourced from PubChem (CID 167858424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).