formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

C20H27N5O3 — CID 144556658

IUPACformonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESC#N.CC1(c2ccc(/N=C(N)/C(=C\NC3CCCOC3)C(N)=O)cc2)COC1
InChIInChI=1S/C19H26N4O3.CHN/c1-19(11-26-12-19)13-4-6-14(7-5-13)23-17(20)16(18(21)24)9-22-15-3-2-8-25-10-15;1-2/h4-7,9,15,22H,2-3,8,10-12H2,1H3,(H2,20,23)(H2,21,24);1H/b16-9+;
InChIKeyDGQPIZHRXNHONV-QOVZSLTQSA-N
MW385.47 g/mol
LogP1.24
Rot. Bonds6

About formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 144556658) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Nameformonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID144556658
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameformonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESC#N.CC1(c2ccc(/N=C(N)/C(=C\NC3CCCOC3)C(N)=O)cc2)COC1
InChIInChI=1S/C19H26N4O3.CHN/c1-19(11-26-12-19)13-4-6-14(7-5-13)23-17(20)16(18(21)24)9-22-15-3-2-8-25-10-15;1-2/h4-7,9,15,22H,2-3,8,10-12H2,1H3,(H2,20,23)(H2,21,24);1H/b16-9+;
InChIKeyDGQPIZHRXNHONV-QOVZSLTQSA-N
XLogP1.24
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (CID 144556658) is formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is C#N.CC1(c2ccc(/N=C(N)/C(=C\NC3CCCOC3)C(N)=O)cc2)COC1.
What is the InChIKey of formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is DGQPIZHRXNHONV-QOVZSLTQSA-N. The full InChI is InChI=1S/C19H26N4O3.CHN/c1-19(11-26-12-19)13-4-6-14(7-5-13)23-17(20)16(18(21)24)9-22-15-3-2-8-25-10-15;1-2/h4-7,9,15,22H,2-3,8,10-12H2,1H3,(H2,20,23)(H2,21,24);1H/b16-9+;.
What are the key properties of formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;(E)-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 144556658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).